Molecule SMILES: ON=C1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.53073, 1.13407, 1.08035
Dipole moment mu (Debye): 0.8268
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1153.258
Zero-point vibrational energy (Hartree): 0.147779
Internal energy at 0 K (Hartree): -401.785405
Internal energy at 298.15 K (Hartree): -401.778021
Enthalpy at 298.15 K (Hartree): -401.777077
Free energy at 298.15 K (Hartree): -401.817114
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1698.732123936
Atomization energy at 298.15 K (kcal/mol): -1710.0969394351
Atomization enthalpy at 298.15 K (kcal/mol): -1720.172851448
Atomization free energy at 298.15 K (kcal/mol): -1575.752282607