Molecule SMILES: CC1COCOCC=C1
Rotational constants A, B, C (GHz): 2.15051, 1.60897, 1.23013
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1128.0215
Zero-point vibrational energy (Hartree): 0.183904
Internal energy at 0 K (Hartree): -424.205985
Internal energy at 298.15 K (Hartree): -424.197262
Enthalpy at 298.15 K (Hartree): -424.196317
Free energy at 298.15 K (Hartree): -424.239393
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1974.2355578231
Atomization energy at 298.15 K (kcal/mol): -1987.425797003
Atomization enthalpy at 298.15 K (kcal/mol): -1999.2800695221
Atomization free energy at 298.15 K (kcal/mol): -1832.317494874