Molecule SMILES: CC1NC1C1COC1=O
Rotational constants A, B, C (GHz): 2.80688, 1.35657, 1.05947
Dipole moment mu (Debye): 4.9828
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1159.9182
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -439.082449
Internal energy at 298.15 K (Hartree): -439.073999
Enthalpy at 298.15 K (Hartree): -439.073055
Free energy at 298.15 K (Hartree): -439.116064
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1748.454054569
Atomization energy at 298.15 K (kcal/mol): -1759.1493179651
Atomization enthalpy at 298.15 K (kcal/mol): -1769.225229978
Atomization free energy at 298.15 K (kcal/mol): -1626.414221722