Molecule SMILES: CN=C1OC2C3CC2C13
Rotational constants A, B, C (GHz): 5.23596, 1.18661, 1.1001
Dipole moment mu (Debye): 2.3727
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1143.6829
Zero-point vibrational energy (Hartree): 0.149282
Internal energy at 0 K (Hartree): -401.913978
Internal energy at 298.15 K (Hartree): -401.906671
Enthalpy at 298.15 K (Hartree): -401.905727
Free energy at 298.15 K (Hartree): -401.94612
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1779.412838593
Atomization energy at 298.15 K (kcal/mol): -1790.825972285
Atomization enthalpy at 298.15 K (kcal/mol): -1800.901884298
Atomization free energy at 298.15 K (kcal/mol): -1656.704708661