Molecule SMILES: NC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 3.01238, 2.01082, 1.36305
Dipole moment mu (Debye): 5.7577
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 884.4145
Zero-point vibrational energy (Hartree): 0.118462
Internal energy at 0 K (Hartree): -436.933805
Internal energy at 298.15 K (Hartree): -436.92585
Enthalpy at 298.15 K (Hartree): -436.924906
Free energy at 298.15 K (Hartree): -436.96682
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1422.693424872
Atomization energy at 298.15 K (kcal/mol): -1431.032391973
Atomization enthalpy at 298.15 K (kcal/mol): -1439.32994348
Atomization free energy at 298.15 K (kcal/mol): -1322.51914313