Molecule SMILES: C1COCC=CCO1
Rotational constants A, B, C (GHz): 2.71364, 2.33426, 1.4499
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 884.8423
Zero-point vibrational energy (Hartree): 0.155718
Internal energy at 0 K (Hartree): -384.913462
Internal energy at 298.15 K (Hartree): -384.906275
Enthalpy at 298.15 K (Hartree): -384.90533
Free energy at 298.15 K (Hartree): -384.944591
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1694.865413478
Atomization energy at 298.15 K (kcal/mol): -1706.353220741
Atomization enthalpy at 298.15 K (kcal/mol): -1716.429132754
Atomization free energy at 298.15 K (kcal/mol): -1574.015337695