Molecule SMILES: CC1CN1C1CC1O
Rotational constants A, B, C (GHz): 3.9956, 1.40895, 1.17932
Dipole moment mu (Debye): 3.0662
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1063.8162
Zero-point vibrational energy (Hartree): 0.164589
Internal energy at 0 K (Hartree): -365.009951
Internal energy at 298.15 K (Hartree): -365.001661
Enthalpy at 298.15 K (Hartree): -365.000717
Free energy at 298.15 K (Hartree): -365.042768
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1743.142190884
Atomization energy at 298.15 K (kcal/mol): -1754.8264084641
Atomization enthalpy at 298.15 K (kcal/mol): -1765.495943991
Atomization free energy at 298.15 K (kcal/mol): -1616.61378616