Molecule SMILES: OCCN1CC1CC=O
Rotational constants A, B, C (GHz): 2.51004, 0.92099, 0.75166
Dipole moment mu (Debye): 3.841
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1534.3864
Zero-point vibrational energy (Hartree): 0.16897
Internal energy at 0 K (Hartree): -440.251977
Internal energy at 298.15 K (Hartree): -440.242153
Enthalpy at 298.15 K (Hartree): -440.241209
Free energy at 298.15 K (Hartree): -440.288286
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1854.4917804071
Atomization energy at 298.15 K (kcal/mol): -1866.101951925
Atomization enthalpy at 298.15 K (kcal/mol): -1877.363855948
Atomization free energy at 298.15 K (kcal/mol): -1720.771495034