Molecule SMILES: CC1CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.93679, 1.74544, 1.56841
Dipole moment mu (Debye): 2.7776
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 879.3421
Zero-point vibrational energy (Hartree): 0.143139
Internal energy at 0 K (Hartree): -363.851686
Internal energy at 298.15 K (Hartree): -363.844544
Enthalpy at 298.15 K (Hartree): -363.8436
Free energy at 298.15 K (Hartree): -363.883087
Heat capacity at 298.15 K (cal/mol K): 27.365
Atomization energy at 0 K (kcal/mol): -1644.172098913
Atomization energy at 298.15 K (kcal/mol): -1654.799591337
Atomization enthalpy at 298.15 K (kcal/mol): -1664.283134854
Atomization free energy at 298.15 K (kcal/mol): -1530.126103217