Molecule SMILES: CC12NC(=O)C3C1CC23
Rotational constants A, B, C (GHz): 3.09948, 1.68376, 1.26448
Dipole moment mu (Debye): 3.9457
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1004.6566
Zero-point vibrational energy (Hartree): 0.149312
Internal energy at 0 K (Hartree): -401.943205
Internal energy at 298.15 K (Hartree): -401.93602
Enthalpy at 298.15 K (Hartree): -401.935076
Free energy at 298.15 K (Hartree): -401.974356
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1797.753044136
Atomization energy at 298.15 K (kcal/mol): -1809.242733926
Atomization enthalpy at 298.15 K (kcal/mol): -1819.318645939
Atomization free energy at 298.15 K (kcal/mol): -1674.423052785