Molecule SMILES: CN=C1CC2(CC2C)O1
Rotational constants A, B, C (GHz): 4.44009, 0.88997, 0.84863
Dipole moment mu (Debye): 2.3009
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1465.9395
Zero-point vibrational energy (Hartree): 0.169129
Internal energy at 0 K (Hartree): -403.134101
Internal energy at 298.15 K (Hartree): -403.124611
Enthalpy at 298.15 K (Hartree): -403.123666
Free energy at 298.15 K (Hartree): -403.168762
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1917.199382286
Atomization energy at 298.15 K (kcal/mol): -1929.0197693191
Atomization enthalpy at 298.15 K (kcal/mol): -1940.281045833
Atomization free energy at 298.15 K (kcal/mol): -1782.7009857531