Molecule SMILES: CCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.4879, 1.6632, 1.42933
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 911.9846
Zero-point vibrational energy (Hartree): 0.142992
Internal energy at 0 K (Hartree): -363.864647
Internal energy at 298.15 K (Hartree): -363.857445
Enthalpy at 298.15 K (Hartree): -363.856501
Free energy at 298.15 K (Hartree): -363.896078
Heat capacity at 298.15 K (cal/mol K): 27.52
Atomization energy at 0 K (kcal/mol): -1652.305243062
Atomization energy at 298.15 K (kcal/mol): -1662.895084946
Atomization enthalpy at 298.15 K (kcal/mol): -1672.378628463
Atomization free energy at 298.15 K (kcal/mol): -1538.278072636