Molecule SMILES: C1CC2OC1CC=C2
Rotational constants A, B, C (GHz): 3.14174, 2.5512, 2.0468
Dipole moment mu (Debye): 1.4144
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 758.6356
Zero-point vibrational energy (Hartree): 0.157803
Internal energy at 0 K (Hartree): -347.825305
Internal energy at 298.15 K (Hartree): -347.819185
Enthalpy at 298.15 K (Hartree): -347.818241
Free energy at 298.15 K (Hartree): -347.855227
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1776.2219553281
Atomization energy at 298.15 K (kcal/mol): -1788.379942203
Atomization enthalpy at 298.15 K (kcal/mol): -1798.456481725
Atomization free energy at 298.15 K (kcal/mol): -1654.870499854