Molecule SMILES: CC1CN1CCCCO
Rotational constants A, B, C (GHz): 5.12353, 0.5078, 0.4838
Dipole moment mu (Debye): 0.8966
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 2310.8149
Zero-point vibrational energy (Hartree): 0.215639
Internal energy at 0 K (Hartree): -405.514998
Internal energy at 298.15 K (Hartree): -405.503931
Enthalpy at 298.15 K (Hartree): -405.502986
Free energy at 298.15 K (Hartree): -405.552395
Heat capacity at 298.15 K (cal/mol K): 39.285
Atomization energy at 0 K (kcal/mol): -2155.530438031
Atomization energy at 298.15 K (kcal/mol): -2169.9154543471
Atomization enthalpy at 298.15 K (kcal/mol): -2183.548714881
Atomization free energy at 298.15 K (kcal/mol): -1996.006982578