Molecule SMILES: CC1OCOCCC=C1
Rotational constants A, B, C (GHz): 2.46699, 1.48168, 1.07087
Dipole moment mu (Debye): 1.9879
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1194.5459
Zero-point vibrational energy (Hartree): 0.183767
Internal energy at 0 K (Hartree): -424.222633
Internal energy at 298.15 K (Hartree): -424.214079
Enthalpy at 298.15 K (Hartree): -424.213135
Free energy at 298.15 K (Hartree): -424.255397
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1984.682327655
Atomization energy at 298.15 K (kcal/mol): -1997.9786158561
Atomization enthalpy at 298.15 K (kcal/mol): -2009.8335158841
Atomization free energy at 298.15 K (kcal/mol): -1842.3601489101