Molecule SMILES: C1C(=NO)CN1CC=O
Rotational constants A, B, C (GHz): 7.04959, 0.66073, 0.62371
Dipole moment mu (Debye): 2.3529
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1691.7453
Zero-point vibrational energy (Hartree): 0.133035
Internal energy at 0 K (Hartree): -455.07086
Internal energy at 298.15 K (Hartree): -455.06163
Enthalpy at 298.15 K (Hartree): -455.060686
Free energy at 298.15 K (Hartree): -455.10604
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1592.577681424
Atomization energy at 298.15 K (kcal/mol): -1601.894307547
Atomization enthalpy at 298.15 K (kcal/mol): -1611.377223555
Atomization free energy at 298.15 K (kcal/mol): -1477.897274129