Molecule SMILES: C1OC2C=CCC12
Rotational constants A, B, C (GHz): 4.93198, 3.03306, 2.26027
Dipole moment mu (Debye): 1.962
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 613.8288
Zero-point vibrational energy (Hartree): 0.127561
Internal energy at 0 K (Hartree): -308.507458
Internal energy at 298.15 K (Hartree): -308.501926
Enthalpy at 298.15 K (Hartree): -308.500982
Free energy at 298.15 K (Hartree): -308.53674
Heat capacity at 298.15 K (cal/mol K): 21.461
Atomization energy at 0 K (kcal/mol): -1480.960773067
Atomization energy at 298.15 K (kcal/mol): -1490.821449493
Atomization enthalpy at 298.15 K (kcal/mol): -1499.119628509
Atomization free energy at 298.15 K (kcal/mol): -1381.70579201