Molecule SMILES: O=CC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.06192, 1.9967, 1.71562
Dipole moment mu (Debye): 4.4672
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 777.6193
Zero-point vibrational energy (Hartree): 0.11887
Internal energy at 0 K (Hartree): -362.573095
Internal energy at 298.15 K (Hartree): -362.566709
Enthalpy at 298.15 K (Hartree): -362.565765
Free energy at 298.15 K (Hartree): -362.603616
Heat capacity at 298.15 K (cal/mol K): 25.13
Atomization energy at 0 K (kcal/mol): -1469.6963590081
Atomization energy at 298.15 K (kcal/mol): -1479.0211427481
Atomization enthalpy at 298.15 K (kcal/mol): -1487.318694255
Atomization free energy at 298.15 K (kcal/mol): -1368.4691171641