Molecule SMILES: CC1(O)COCC=CC1
Rotational constants A, B, C (GHz): 2.50299, 1.44602, 1.16659
Dipole moment mu (Debye): 0.2795
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1148.2449
Zero-point vibrational energy (Hartree): 0.182207
Internal energy at 0 K (Hartree): -424.226157
Internal energy at 298.15 K (Hartree): -424.217062
Enthalpy at 298.15 K (Hartree): -424.216118
Free energy at 298.15 K (Hartree): -424.25965
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1986.8936693711
Atomization energy at 298.15 K (kcal/mol): -1999.8504752031
Atomization enthalpy at 298.15 K (kcal/mol): -2011.705375231
Atomization free energy at 298.15 K (kcal/mol): -1845.028944687