Molecule SMILES: O=CC12CC3CN1C23
Rotational constants A, B, C (GHz): 5.16399, 1.72799, 1.54491
Dipole moment mu (Debye): 3.4073
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 823.905
Zero-point vibrational energy (Hartree): 0.119614
Internal energy at 0 K (Hartree): -362.60209
Internal energy at 298.15 K (Hartree): -362.595761
Enthalpy at 298.15 K (Hartree): -362.594817
Free energy at 298.15 K (Hartree): -362.632594
Heat capacity at 298.15 K (cal/mol K): 24.347
Atomization energy at 0 K (kcal/mol): -1487.890982463
Atomization energy at 298.15 K (kcal/mol): -1497.2515342161
Atomization enthalpy at 298.15 K (kcal/mol): -1505.549085723
Atomization free energy at 298.15 K (kcal/mol): -1386.653072966