Molecule SMILES: N=COC1CN2CC12
Rotational constants A, B, C (GHz): 6.33407, 1.15746, 1.09728
Dipole moment mu (Debye): 2.3545
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1083.5133
Zero-point vibrational energy (Hartree): 0.130966
Internal energy at 0 K (Hartree): -379.862702
Internal energy at 298.15 K (Hartree): -379.855317
Enthalpy at 298.15 K (Hartree): -379.854373
Free energy at 298.15 K (Hartree): -379.89566
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1502.480566713
Atomization energy at 298.15 K (kcal/mol): -1512.066394197
Atomization enthalpy at 298.15 K (kcal/mol): -1520.956941709
Atomization free energy at 298.15 K (kcal/mol): -1395.788976497