Molecule SMILES: CN1C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.38434, 2.12149, 2.03725
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 860.9751
Zero-point vibrational energy (Hartree): 0.164042
Internal energy at 0 K (Hartree): -364.982941
Internal energy at 298.15 K (Hartree): -364.974605
Enthalpy at 298.15 K (Hartree): -364.97366
Free energy at 298.15 K (Hartree): -365.014947
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1726.193172794
Atomization energy at 298.15 K (kcal/mol): -1737.84852496
Atomization enthalpy at 298.15 K (kcal/mol): -1748.517432978
Atomization free energy at 298.15 K (kcal/mol): -1599.155858271