Molecule SMILES: ON=C1CCC1OC=N
Rotational constants A, B, C (GHz): 2.46953, 1.13097, 0.81209
Dipole moment mu (Debye): 3.2731
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1375.1734
Zero-point vibrational energy (Hartree): 0.134265
Internal energy at 0 K (Hartree): -455.080814
Internal energy at 298.15 K (Hartree): -455.071597
Enthalpy at 298.15 K (Hartree): -455.070653
Free energy at 298.15 K (Hartree): -455.116198
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1598.82390601
Atomization energy at 298.15 K (kcal/mol): -1608.14868975
Atomization enthalpy at 298.15 K (kcal/mol): -1617.631605758
Atomization free energy at 298.15 K (kcal/mol): -1484.271510551