Molecule SMILES: CC1CC2(C)CN2C1=O
Rotational constants A, B, C (GHz): 2.77439, 1.45348, 1.11321
Dipole moment mu (Debye): 3.8126
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1159.1429
Zero-point vibrational energy (Hartree): 0.170673
Internal energy at 0 K (Hartree): -403.172377
Internal energy at 298.15 K (Hartree): -403.163598
Enthalpy at 298.15 K (Hartree): -403.162653
Free energy at 298.15 K (Hartree): -403.205707
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1941.21791677
Atomization energy at 298.15 K (kcal/mol): -1953.4844627021
Atomization enthalpy at 298.15 K (kcal/mol): -1964.745739216
Atomization free energy at 298.15 K (kcal/mol): -1805.8843057581