Molecule SMILES: CC1CC1C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.39973, 1.06612, 0.97167
Dipole moment mu (Debye): 2.6855
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1300.5322
Zero-point vibrational energy (Hartree): 0.171017
Internal energy at 0 K (Hartree): -403.140649
Internal energy at 298.15 K (Hartree): -403.131874
Enthalpy at 298.15 K (Hartree): -403.13093
Free energy at 298.15 K (Hartree): -403.174591
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1921.3083112181
Atomization energy at 298.15 K (kcal/mol): -1933.5773671861
Atomization enthalpy at 298.15 K (kcal/mol): -1944.839271209
Atomization free energy at 298.15 K (kcal/mol): -1786.3587357141