Molecule SMILES: CC1=CCN2CC12C=O
Rotational constants A, B, C (GHz): 2.399, 1.7072, 1.19456
Dipole moment mu (Debye): 2.817
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1071.5749
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -401.945717
Internal energy at 298.15 K (Hartree): -401.937434
Enthalpy at 298.15 K (Hartree): -401.93649
Free energy at 298.15 K (Hartree): -401.978467
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1799.329346744
Atomization energy at 298.15 K (kcal/mol): -1810.1300316521
Atomization enthalpy at 298.15 K (kcal/mol): -1820.205943665
Atomization free energy at 298.15 K (kcal/mol): -1677.0027422841