Molecule SMILES: CC1CC2CC2C(=N)O1
Rotational constants A, B, C (GHz): 2.3282, 1.6885, 1.08327
Dipole moment mu (Debye): 3.303
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1153.3428
Zero-point vibrational energy (Hartree): 0.172531
Internal energy at 0 K (Hartree): -403.164024
Internal energy at 298.15 K (Hartree): -403.155755
Enthalpy at 298.15 K (Hartree): -403.154811
Free energy at 298.15 K (Hartree): -403.196994
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1935.9763340931
Atomization energy at 298.15 K (kcal/mol): -1948.5629096151
Atomization enthalpy at 298.15 K (kcal/mol): -1959.824813638
Atomization free energy at 298.15 K (kcal/mol): -1800.4168198411