Molecule SMILES: CC12CNC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.63749, 1.56426, 1.31975
Dipole moment mu (Debye): 2.8994
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1033.4682
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -439.079396
Internal energy at 298.15 K (Hartree): -439.07118
Enthalpy at 298.15 K (Hartree): -439.070236
Free energy at 298.15 K (Hartree): -439.112363
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1746.538269592
Atomization energy at 298.15 K (kcal/mol): -1757.3803700941
Atomization enthalpy at 298.15 K (kcal/mol): -1767.456282107
Atomization free energy at 298.15 K (kcal/mol): -1624.0918109131