Molecule SMILES: N=C1CCO1
Rotational constants A, B, C (GHz): 12.18399, 5.1384, 3.78868
Dipole moment mu (Debye): 2.5732
Isotropic polarizability alpha (Bohr^3): 40.19
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 352.0378
Zero-point vibrational energy (Hartree): 0.080558
Internal energy at 0 K (Hartree): -247.201165
Internal energy at 298.15 K (Hartree): -247.196699
Enthalpy at 298.15 K (Hartree): -247.195755
Free energy at 298.15 K (Hartree): -247.22841
Heat capacity at 298.15 K (cal/mol K): 15.51
Atomization energy at 0 K (kcal/mol): -948.193709396
Atomization energy at 298.15 K (kcal/mol): -954.278664169
Atomization enthalpy at 298.15 K (kcal/mol): -959.613118178
Atomization free energy at 298.15 K (kcal/mol): -885.663065055