Molecule SMILES: CCCN1CC1C(C)O
Rotational constants A, B, C (GHz): 3.27543, 0.79073, 0.71567
Dipole moment mu (Debye): 1.5892
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1730.3154
Zero-point vibrational energy (Hartree): 0.215548
Internal energy at 0 K (Hartree): -405.520152
Internal energy at 298.15 K (Hartree): -405.509304
Enthalpy at 298.15 K (Hartree): -405.50836
Free energy at 298.15 K (Hartree): -405.556547
Heat capacity at 298.15 K (cal/mol K): 39.776
Atomization energy at 0 K (kcal/mol): -2158.764619417
Atomization energy at 298.15 K (kcal/mol): -2173.287060204
Atomization enthalpy at 298.15 K (kcal/mol): -2186.920948247
Atomization free energy at 298.15 K (kcal/mol): -1998.6123999461