Molecule SMILES: CC1C2N3CC3C12C=O
Rotational constants A, B, C (GHz): 2.50801, 1.54084, 1.18819
Dipole moment mu (Debye): 3.5963
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1089.3135
Zero-point vibrational energy (Hartree): 0.146847
Internal energy at 0 K (Hartree): -401.865493
Internal energy at 298.15 K (Hartree): -401.857333
Enthalpy at 298.15 K (Hartree): -401.856389
Free energy at 298.15 K (Hartree): -401.898152
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1748.9880647281
Atomization energy at 298.15 K (kcal/mol): -1759.865933243
Atomization enthalpy at 298.15 K (kcal/mol): -1769.941845256
Atomization free energy at 298.15 K (kcal/mol): -1626.604356949