Molecule SMILES: CC1C2N1CC2(C)C=O
Rotational constants A, B, C (GHz): 2.25758, 1.67855, 1.2051
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1105.744
Zero-point vibrational energy (Hartree): 0.169323
Internal energy at 0 K (Hartree): -403.112416
Internal energy at 298.15 K (Hartree): -403.10331
Enthalpy at 298.15 K (Hartree): -403.102366
Free energy at 298.15 K (Hartree): -403.145971
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1903.591849621
Atomization energy at 298.15 K (kcal/mol): -1915.6532001101
Atomization enthalpy at 298.15 K (kcal/mol): -1926.915104133
Atomization free energy at 298.15 K (kcal/mol): -1768.399428134