Molecule SMILES: CC1C2OC3C2NC13C
Rotational constants A, B, C (GHz): 2.20089, 2.17257, 1.52482
Dipole moment mu (Debye): 1.5524
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 966.1479
Zero-point vibrational energy (Hartree): 0.172157
Internal energy at 0 K (Hartree): -403.101693
Internal energy at 298.15 K (Hartree): -403.09405
Enthalpy at 298.15 K (Hartree): -403.093106
Free energy at 298.15 K (Hartree): -403.133215
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1896.8630706141
Atomization energy at 298.15 K (kcal/mol): -1909.84246677
Atomization enthalpy at 298.15 K (kcal/mol): -1921.104370793
Atomization free energy at 298.15 K (kcal/mol): -1760.39492333