Molecule SMILES: CCC1=C(COC1)CO
Rotational constants A, B, C (GHz): 1.85677, 1.36112, 0.87748
Dipole moment mu (Debye): 2.5099
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1387.1317
Zero-point vibrational energy (Hartree): 0.181683
Internal energy at 0 K (Hartree): -424.228763
Internal energy at 298.15 K (Hartree): -424.218735
Enthalpy at 298.15 K (Hartree): -424.217791
Free energy at 298.15 K (Hartree): -424.264907
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1988.5289578251
Atomization energy at 298.15 K (kcal/mol): -2000.90029776
Atomization enthalpy at 298.15 K (kcal/mol): -2012.755197788
Atomization free energy at 298.15 K (kcal/mol): -1848.3277595001