Molecule SMILES: CC1C(C)N1CCCO
Rotational constants A, B, C (GHz): 3.19299, 0.70261, 0.65308
Dipole moment mu (Debye): 2.2948
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1835.3079
Zero-point vibrational energy (Hartree): 0.215027
Internal energy at 0 K (Hartree): -405.514366
Internal energy at 298.15 K (Hartree): -405.503057
Enthalpy at 298.15 K (Hartree): -405.502112
Free energy at 298.15 K (Hartree): -405.55178
Heat capacity at 298.15 K (cal/mol K): 40.177
Atomization energy at 0 K (kcal/mol): -2155.133852343
Atomization energy at 298.15 K (kcal/mol): -2169.3670114811
Atomization enthalpy at 298.15 K (kcal/mol): -2183.000272015
Atomization free energy at 298.15 K (kcal/mol): -1995.621064543