Molecule SMILES: CC12NC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.72607, 1.57493, 1.39029
Dipole moment mu (Debye): 3.1334
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 963.9994
Zero-point vibrational energy (Hartree): 0.148941
Internal energy at 0 K (Hartree): -401.852328
Internal energy at 298.15 K (Hartree): -401.845569
Enthalpy at 298.15 K (Hartree): -401.844625
Free energy at 298.15 K (Hartree): -401.88307
Heat capacity at 298.15 K (cal/mol K): 28.32
Atomization energy at 0 K (kcal/mol): -1740.726908743
Atomization energy at 298.15 K (kcal/mol): -1752.4839173671
Atomization enthalpy at 298.15 K (kcal/mol): -1762.55982938
Atomization free energy at 298.15 K (kcal/mol): -1617.140266211