Molecule SMILES: CC12CN1C(CC2)C=O
Rotational constants A, B, C (GHz): 2.90423, 1.22174, 1.21004
Dipole moment mu (Debye): 2.621
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1159.0351
Zero-point vibrational energy (Hartree): 0.170804
Internal energy at 0 K (Hartree): -403.15098
Internal energy at 298.15 K (Hartree): -403.142434
Enthalpy at 298.15 K (Hartree): -403.14149
Free energy at 298.15 K (Hartree): -403.184252
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1927.791106697
Atomization energy at 298.15 K (kcal/mol): -1940.203862226
Atomization enthalpy at 298.15 K (kcal/mol): -1951.465766249
Atomization free energy at 298.15 K (kcal/mol): -1792.4211001631