Molecule SMILES: CC12C3CC3N1C2C=O
Rotational constants A, B, C (GHz): 2.65368, 1.61473, 1.22517
Dipole moment mu (Debye): 3.2447
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1056.7682
Zero-point vibrational energy (Hartree): 0.145348
Internal energy at 0 K (Hartree): -401.859587
Internal energy at 298.15 K (Hartree): -401.851161
Enthalpy at 298.15 K (Hartree): -401.850217
Free energy at 298.15 K (Hartree): -401.892873
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1745.281996574
Atomization energy at 298.15 K (kcal/mol): -1755.9929476951
Atomization enthalpy at 298.15 K (kcal/mol): -1766.068859708
Atomization free energy at 298.15 K (kcal/mol): -1623.2917369381