Molecule SMILES: N=C1N2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.68574, 1.70113, 1.2373
Dipole moment mu (Debye): 3.8325
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1022.2196
Zero-point vibrational energy (Hartree): 0.13667
Internal energy at 0 K (Hartree): -417.94117
Internal energy at 298.15 K (Hartree): -417.933653
Enthalpy at 298.15 K (Hartree): -417.932709
Free energy at 298.15 K (Hartree): -417.973391
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1647.871891977
Atomization energy at 298.15 K (kcal/mol): -1658.264068526
Atomization enthalpy at 298.15 K (kcal/mol): -1667.746984534
Atomization free energy at 298.15 K (kcal/mol): -1531.590709223