Molecule SMILES: O=C1CCC2C1C1CN21
Rotational constants A, B, C (GHz): 2.78075, 1.72309, 1.36566
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 975.792
Zero-point vibrational energy (Hartree): 0.149546
Internal energy at 0 K (Hartree): -401.923677
Internal energy at 298.15 K (Hartree): -401.916539
Enthalpy at 298.15 K (Hartree): -401.915594
Free energy at 298.15 K (Hartree): -401.955502
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1785.4990483841
Atomization energy at 298.15 K (kcal/mol): -1797.0182310971
Atomization enthalpy at 298.15 K (kcal/mol): -1807.093515601
Atomization free energy at 298.15 K (kcal/mol): -1662.5919980991