Molecule SMILES: CCN1C(C)C1C(C)O
Rotational constants A, B, C (GHz): 1.88365, 1.32652, 0.90569
Dipole moment mu (Debye): 0.3707
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1418.3823
Zero-point vibrational energy (Hartree): 0.214555
Internal energy at 0 K (Hartree): -405.518815
Internal energy at 298.15 K (Hartree): -405.507555
Enthalpy at 298.15 K (Hartree): -405.506611
Free energy at 298.15 K (Hartree): -405.555396
Heat capacity at 298.15 K (cal/mol K): 40.953
Atomization energy at 0 K (kcal/mol): -2157.9256398841
Atomization energy at 298.15 K (kcal/mol): -2172.1895469631
Atomization enthalpy at 298.15 K (kcal/mol): -2185.823435006
Atomization free energy at 298.15 K (kcal/mol): -1997.890137087