Molecule SMILES: CC1CN2CC2(C1)C=O
Rotational constants A, B, C (GHz): 3.11299, 1.22356, 1.05692
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1207.238
Zero-point vibrational energy (Hartree): 0.171195
Internal energy at 0 K (Hartree): -403.147071
Internal energy at 298.15 K (Hartree): -403.138481
Enthalpy at 298.15 K (Hartree): -403.137537
Free energy at 298.15 K (Hartree): -403.180339
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1925.338174016
Atomization energy at 298.15 K (kcal/mol): -1937.7233191491
Atomization enthalpy at 298.15 K (kcal/mol): -1948.985223172
Atomization free energy at 298.15 K (kcal/mol): -1789.965657446