Molecule SMILES: N=C1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.66832, 2.02538, 1.60854
Dipole moment mu (Debye): 3.2911
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 834.7162
Zero-point vibrational energy (Hartree): 0.14479
Internal energy at 0 K (Hartree): -363.869737
Internal energy at 298.15 K (Hartree): -363.863003
Enthalpy at 298.15 K (Hartree): -363.862058
Free energy at 298.15 K (Hartree): -363.900634
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1655.499263872
Atomization energy at 298.15 K (kcal/mol): -1666.382779968
Atomization enthalpy at 298.15 K (kcal/mol): -1675.865695976
Atomization free energy at 298.15 K (kcal/mol): -1541.13700364