Molecule SMILES: OC1C2C3CN3CC12O
Rotational constants A, B, C (GHz): 2.45098, 1.76363, 1.37352
Dipole moment mu (Debye): 3.0467
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 986.6614
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -439.025441
Internal energy at 298.15 K (Hartree): -439.017519
Enthalpy at 298.15 K (Hartree): -439.016575
Free energy at 298.15 K (Hartree): -439.057306
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1712.681021497
Atomization energy at 298.15 K (kcal/mol): -1723.707609645
Atomization enthalpy at 298.15 K (kcal/mol): -1733.783521658
Atomization free energy at 298.15 K (kcal/mol): -1589.5430479