Molecule SMILES: O=C1CNC2CC2C1
Rotational constants A, B, C (GHz): 4.11362, 1.82278, 1.39483
Dipole moment mu (Debye): 2.9841
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 885.9743
Zero-point vibrational energy (Hartree): 0.14421
Internal energy at 0 K (Hartree): -363.865671
Internal energy at 298.15 K (Hartree): -363.85886
Enthalpy at 298.15 K (Hartree): -363.857916
Free energy at 298.15 K (Hartree): -363.896639
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1652.947812278
Atomization energy at 298.15 K (kcal/mol): -1663.783010181
Atomization enthalpy at 298.15 K (kcal/mol): -1673.266553698
Atomization free energy at 298.15 K (kcal/mol): -1538.630105185