Molecule SMILES: CC1CC(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.79506, 1.37987, 0.97209
Dipole moment mu (Debye): 0.5946
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1191.8266
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -439.125152
Internal energy at 298.15 K (Hartree): -439.116581
Enthalpy at 298.15 K (Hartree): -439.115636
Free energy at 298.15 K (Hartree): -439.158778
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1775.2505713961
Atomization energy at 298.15 K (kcal/mol): -1785.869906203
Atomization enthalpy at 298.15 K (kcal/mol): -1795.945190707
Atomization free energy at 298.15 K (kcal/mol): -1653.217641148