Molecule SMILES: CC(O)C1NC1C
Rotational constants A, B, C (GHz): 4.15323, 1.87865, 1.49554
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 877.0549
Zero-point vibrational energy (Hartree): 0.158722
Internal energy at 0 K (Hartree): -326.952955
Internal energy at 298.15 K (Hartree): -326.944489
Enthalpy at 298.15 K (Hartree): -326.943545
Free energy at 298.15 K (Hartree): -326.985786
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1611.224738868
Atomization energy at 298.15 K (kcal/mol): -1621.909334611
Atomization enthalpy at 298.15 K (kcal/mol): -1631.986501642
Atomization free energy at 298.15 K (kcal/mol): -1493.832237675