Molecule SMILES: CCC1(C)OC(C)C=C1
Rotational constants A, B, C (GHz): 2.47069, 1.29643, 1.08122
Dipole moment mu (Debye): 1.2496
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1282.7575
Zero-point vibrational energy (Hartree): 0.203904
Internal energy at 0 K (Hartree): -388.313488
Internal energy at 298.15 K (Hartree): -388.303504
Enthalpy at 298.15 K (Hartree): -388.30256
Free energy at 298.15 K (Hartree): -388.348117
Heat capacity at 298.15 K (cal/mol K): 37.994
Atomization energy at 0 K (kcal/mol): -2178.0278906991
Atomization energy at 298.15 K (kcal/mol): -2192.204574027
Atomization enthalpy at 298.15 K (kcal/mol): -2205.245466065
Atomization free energy at 298.15 K (kcal/mol): -2023.761078139