Molecule SMILES: OC12COC1C2C1CN1
Rotational constants A, B, C (GHz): 3.18744, 1.3124, 1.13169
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1112.6649
Zero-point vibrational energy (Hartree): 0.147841
Internal energy at 0 K (Hartree): -438.994374
Internal energy at 298.15 K (Hartree): -438.986277
Enthalpy at 298.15 K (Hartree): -438.985333
Free energy at 298.15 K (Hartree): -439.027017
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1693.1861993941
Atomization energy at 298.15 K (kcal/mol): -1704.102973467
Atomization enthalpy at 298.15 K (kcal/mol): -1714.1788854801
Atomization free energy at 298.15 K (kcal/mol): -1570.536427799