Molecule SMILES: OCC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 4.40219, 0.99715, 0.93117
Dipole moment mu (Debye): 1.9595
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1274.3924
Zero-point vibrational energy (Hartree): 0.147417
Internal energy at 0 K (Hartree): -438.966299
Internal energy at 298.15 K (Hartree): -438.958304
Enthalpy at 298.15 K (Hartree): -438.957359
Free energy at 298.15 K (Hartree): -438.999242
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1675.568884219
Atomization energy at 298.15 K (kcal/mol): -1686.54966421
Atomization enthalpy at 298.15 K (kcal/mol): -1696.624948714
Atomization free energy at 298.15 K (kcal/mol): -1553.107365324