Molecule SMILES: N=COC1C2CC1C2
Rotational constants A, B, C (GHz): 6.38403, 1.1964, 1.16086
Dipole moment mu (Debye): 3.2693
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1065.2615
Zero-point vibrational energy (Hartree): 0.143255
Internal energy at 0 K (Hartree): -363.805745
Internal energy at 298.15 K (Hartree): -363.798627
Enthalpy at 298.15 K (Hartree): -363.797683
Free energy at 298.15 K (Hartree): -363.838101
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1615.343707944
Atomization energy at 298.15 K (kcal/mol): -1625.986260584
Atomization enthalpy at 298.15 K (kcal/mol): -1635.469804101
Atomization free energy at 298.15 K (kcal/mol): -1501.896983343