Molecule SMILES: CC12CC3(C)C1N2C3=O
Rotational constants A, B, C (GHz): 2.89416, 1.58511, 1.24292
Dipole moment mu (Debye): 4.3009
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1058.2027
Zero-point vibrational energy (Hartree): 0.146304
Internal energy at 0 K (Hartree): -401.924889
Internal energy at 298.15 K (Hartree): -401.916562
Enthalpy at 298.15 K (Hartree): -401.915618
Free energy at 298.15 K (Hartree): -401.957356
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1786.2595892921
Atomization energy at 298.15 K (kcal/mol): -1797.0326638041
Atomization enthalpy at 298.15 K (kcal/mol): -1807.108575817
Atomization free energy at 298.15 K (kcal/mol): -1663.7553997851