Molecule SMILES: OC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 4.13153, 2.4377, 2.1466
Dipole moment mu (Debye): 1.2069
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 680.8541
Zero-point vibrational energy (Hartree): 0.12019
Internal energy at 0 K (Hartree): -362.552944
Internal energy at 298.15 K (Hartree): -362.54726
Enthalpy at 298.15 K (Hartree): -362.546316
Free energy at 298.15 K (Hartree): -362.58227
Heat capacity at 298.15 K (cal/mol K): 23.845
Atomization energy at 0 K (kcal/mol): -1457.0514251491
Atomization energy at 298.15 K (kcal/mol): -1466.8167202071
Atomization enthalpy at 298.15 K (kcal/mol): -1475.114271714
Atomization free energy at 298.15 K (kcal/mol): -1355.0743100501