Molecule SMILES: CC(=N)OC1CC2CC12
Rotational constants A, B, C (GHz): 3.93205, 1.0261, 0.90896
Dipole moment mu (Debye): 1.0109
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1346.0135
Zero-point vibrational energy (Hartree): 0.170814
Internal energy at 0 K (Hartree): -403.13276
Internal energy at 298.15 K (Hartree): -403.123918
Enthalpy at 298.15 K (Hartree): -403.122974
Free energy at 298.15 K (Hartree): -403.167041
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1916.357892717
Atomization energy at 298.15 K (kcal/mol): -1928.584905582
Atomization enthalpy at 298.15 K (kcal/mol): -1939.846809605
Atomization free energy at 298.15 K (kcal/mol): -1781.621042764