Molecule SMILES: CC(=N)OC12CC1CC2
Rotational constants A, B, C (GHz): 3.84194, 1.04411, 1.00803
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1295.3827
Zero-point vibrational energy (Hartree): 0.17019
Internal energy at 0 K (Hartree): -403.129441
Internal energy at 298.15 K (Hartree): -403.120486
Enthalpy at 298.15 K (Hartree): -403.119542
Free energy at 298.15 K (Hartree): -403.16365
Heat capacity at 298.15 K (cal/mol K): 33.552
Atomization energy at 0 K (kcal/mol): -1914.275190346
Atomization energy at 298.15 K (kcal/mol): -1926.431294694
Atomization enthalpy at 298.15 K (kcal/mol): -1937.693198717
Atomization free energy at 298.15 K (kcal/mol): -1779.493159745