Molecule SMILES: O=C(CN1CC1)C1OC1
Rotational constants A, B, C (GHz): 3.44886, 0.94652, 0.85273
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1390.6609
Zero-point vibrational energy (Hartree): 0.145907
Internal energy at 0 K (Hartree): -439.031764
Internal energy at 298.15 K (Hartree): -439.022815
Enthalpy at 298.15 K (Hartree): -439.021871
Free energy at 298.15 K (Hartree): -439.067173
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1716.6487609041
Atomization energy at 298.15 K (kcal/mol): -1727.030897309
Atomization enthalpy at 298.15 K (kcal/mol): -1737.106809322
Atomization free energy at 298.15 K (kcal/mol): -1595.7346792031