Molecule SMILES: CCCC12OCC1C2C
Rotational constants A, B, C (GHz): 2.95645, 0.98311, 0.88314
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1480.8619
Zero-point vibrational energy (Hartree): 0.204602
Internal energy at 0 K (Hartree): -388.261174
Internal energy at 298.15 K (Hartree): -388.251305
Enthalpy at 298.15 K (Hartree): -388.250361
Free energy at 298.15 K (Hartree): -388.296231
Heat capacity at 298.15 K (cal/mol K): 36.699
Atomization energy at 0 K (kcal/mol): -2145.200384873
Atomization energy at 298.15 K (kcal/mol): -2159.4492317361
Atomization enthalpy at 298.15 K (kcal/mol): -2172.490123774
Atomization free energy at 298.15 K (kcal/mol): -1991.202146165