Molecule SMILES: CN=C1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.84681, 1.23108, 1.03131
Dipole moment mu (Debye): 3.327
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1190.6473
Zero-point vibrational energy (Hartree): 0.148264
Internal energy at 0 K (Hartree): -401.943057
Internal energy at 298.15 K (Hartree): -401.934928
Enthalpy at 298.15 K (Hartree): -401.933984
Free energy at 298.15 K (Hartree): -401.976379
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1797.660172804
Atomization energy at 298.15 K (kcal/mol): -1808.557494098
Atomization enthalpy at 298.15 K (kcal/mol): -1818.633406111
Atomization free energy at 298.15 K (kcal/mol): -1675.692503492