Molecule SMILES: N=C1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.02954, 2.02474, 1.72066
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 804.275
Zero-point vibrational energy (Hartree): 0.145194
Internal energy at 0 K (Hartree): -363.869679
Internal energy at 298.15 K (Hartree): -363.863395
Enthalpy at 298.15 K (Hartree): -363.862451
Free energy at 298.15 K (Hartree): -363.90011
Heat capacity at 298.15 K (cal/mol K): 25.494
Atomization energy at 0 K (kcal/mol): -1655.46286835
Atomization energy at 298.15 K (kcal/mol): -1666.6287634961
Atomization enthalpy at 298.15 K (kcal/mol): -1676.112307013
Atomization free energy at 298.15 K (kcal/mol): -1540.808188924