Molecule SMILES: OCC1C2C3NC2C13O
Rotational constants A, B, C (GHz): 3.19691, 1.28436, 1.06784
Dipole moment mu (Debye): 1.1461
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1142.2659
Zero-point vibrational energy (Hartree): 0.14747
Internal energy at 0 K (Hartree): -438.975942
Internal energy at 298.15 K (Hartree): -438.967856
Enthalpy at 298.15 K (Hartree): -438.966911
Free energy at 298.15 K (Hartree): -439.008628
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1681.619953506
Atomization energy at 298.15 K (kcal/mol): -1692.543630178
Atomization enthalpy at 298.15 K (kcal/mol): -1702.618914682
Atomization free energy at 298.15 K (kcal/mol): -1558.997164798