Molecule SMILES: CCOC1(CC1)C1CN1
Rotational constants A, B, C (GHz): 2.30266, 1.25937, 0.93057
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1359.5384
Zero-point vibrational energy (Hartree): 0.193277
Internal energy at 0 K (Hartree): -404.296725
Internal energy at 298.15 K (Hartree): -404.286972
Enthalpy at 298.15 K (Hartree): -404.286028
Free energy at 298.15 K (Hartree): -404.332223
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2018.904785988
Atomization energy at 298.15 K (kcal/mol): -2032.337243642
Atomization enthalpy at 298.15 K (kcal/mol): -2044.785139675
Atomization free energy at 298.15 K (kcal/mol): -1871.560652716