Molecule SMILES: CC1CC2(CC2)C(=N)O1
Rotational constants A, B, C (GHz): 2.51776, 1.54956, 1.1777
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1126.5276
Zero-point vibrational energy (Hartree): 0.172014
Internal energy at 0 K (Hartree): -403.170978
Internal energy at 298.15 K (Hartree): -403.162567
Enthalpy at 298.15 K (Hartree): -403.161623
Free energy at 298.15 K (Hartree): -403.204049
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1940.3400316791
Atomization energy at 298.15 K (kcal/mol): -1952.8375009231
Atomization enthalpy at 298.15 K (kcal/mol): -1964.099404946
Atomization free energy at 298.15 K (kcal/mol): -1804.8438958361