Molecule SMILES: CC1OC(C)C(C)C=C1
Rotational constants A, B, C (GHz): 2.32646, 1.42358, 1.08848
Dipole moment mu (Debye): 0.9462
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1254.9671
Zero-point vibrational energy (Hartree): 0.205291
Internal energy at 0 K (Hartree): -388.31368
Internal energy at 298.15 K (Hartree): -388.304152
Enthalpy at 298.15 K (Hartree): -388.303207
Free energy at 298.15 K (Hartree): -388.347421
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -2178.148372427
Atomization energy at 298.15 K (kcal/mol): -2192.611199859
Atomization enthalpy at 298.15 K (kcal/mol): -2205.651464388
Atomization free energy at 298.15 K (kcal/mol): -2023.324331875