Molecule SMILES: O=C1CC(CO1)N1CC1
Rotational constants A, B, C (GHz): 4.65912, 0.9671, 0.83519
Dipole moment mu (Debye): 4.7894
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1342.1612
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -439.096888
Internal energy at 298.15 K (Hartree): -439.088904
Enthalpy at 298.15 K (Hartree): -439.08796
Free energy at 298.15 K (Hartree): -439.130086
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1757.5146570201
Atomization energy at 298.15 K (kcal/mol): -1768.5023396101
Atomization enthalpy at 298.15 K (kcal/mol): -1778.578251623
Atomization free energy at 298.15 K (kcal/mol): -1635.2131529201