Molecule SMILES: CC1C(OC1=N)C1CC1
Rotational constants A, B, C (GHz): 3.1986, 1.06333, 0.86197
Dipole moment mu (Debye): 2.9688
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1382.3099
Zero-point vibrational energy (Hartree): 0.170873
Internal energy at 0 K (Hartree): -403.1435
Internal energy at 298.15 K (Hartree): -403.134549
Enthalpy at 298.15 K (Hartree): -403.133605
Free energy at 298.15 K (Hartree): -403.177659
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1923.0973393771
Atomization energy at 298.15 K (kcal/mol): -1935.255953761
Atomization enthalpy at 298.15 K (kcal/mol): -1946.517857784
Atomization free energy at 298.15 K (kcal/mol): -1788.283933326