Molecule SMILES: CC12CC1N=C(N)C2=O
Rotational constants A, B, C (GHz): 2.72969, 1.67488, 1.17929
Dipole moment mu (Debye): 0.5565
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1050.6937
Zero-point vibrational energy (Hartree): 0.136488
Internal energy at 0 K (Hartree): -418.038732
Internal energy at 298.15 K (Hartree): -418.03039
Enthalpy at 298.15 K (Hartree): -418.029446
Free energy at 298.15 K (Hartree): -418.071196
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1709.092925035
Atomization energy at 298.15 K (kcal/mol): -1718.9674066591
Atomization enthalpy at 298.15 K (kcal/mol): -1728.4503226671
Atomization free energy at 298.15 K (kcal/mol): -1592.964226968