Molecule SMILES: CC1(CC1O)C1CN1
Rotational constants A, B, C (GHz): 3.85032, 1.44823, 1.26627
Dipole moment mu (Debye): 2.1258
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1020.7466
Zero-point vibrational energy (Hartree): 0.164707
Internal energy at 0 K (Hartree): -365.013863
Internal energy at 298.15 K (Hartree): -365.005321
Enthalpy at 298.15 K (Hartree): -365.004377
Free energy at 298.15 K (Hartree): -365.046694
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1745.5970060921
Atomization energy at 298.15 K (kcal/mol): -1757.123091404
Atomization enthalpy at 298.15 K (kcal/mol): -1767.792626931
Atomization free energy at 298.15 K (kcal/mol): -1619.077386494