Molecule SMILES: CCCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.27886, 0.94308, 0.86429
Dipole moment mu (Debye): 1.253
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1407.128
Zero-point vibrational energy (Hartree): 0.171313
Internal energy at 0 K (Hartree): -403.153238
Internal energy at 298.15 K (Hartree): -403.144669
Enthalpy at 298.15 K (Hartree): -403.143725
Free energy at 298.15 K (Hartree): -403.18689
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1929.2080220191
Atomization energy at 298.15 K (kcal/mol): -1941.6063448411
Atomization enthalpy at 298.15 K (kcal/mol): -1952.868248864
Atomization free energy at 298.15 K (kcal/mol): -1794.0764689051