Molecule SMILES: N=C1CC(CC=O)O1
Rotational constants A, B, C (GHz): 6.81855, 1.01669, 0.9339
Dipole moment mu (Debye): 1.2387
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1180.9204
Zero-point vibrational energy (Hartree): 0.117641
Internal energy at 0 K (Hartree): -399.80657
Internal energy at 298.15 K (Hartree): -399.798779
Enthalpy at 298.15 K (Hartree): -399.797835
Free energy at 298.15 K (Hartree): -399.839937
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1479.5281700201
Atomization energy at 298.15 K (kcal/mol): -1487.9706761061
Atomization enthalpy at 298.15 K (kcal/mol): -1496.268227613
Atomization free energy at 298.15 K (kcal/mol): -1379.8307951181