Molecule SMILES: N=COC1COCCO1
Rotational constants A, B, C (GHz): 4.46272, 0.93578, 0.81083
Dipole moment mu (Debye): 3.4086
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1388.8198
Zero-point vibrational energy (Hartree): 0.148328
Internal energy at 0 K (Hartree): -476.212652
Internal energy at 298.15 K (Hartree): -476.204297
Enthalpy at 298.15 K (Hartree): -476.203353
Free energy at 298.15 K (Hartree): -476.246335
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1693.481756133
Atomization energy at 298.15 K (kcal/mol): -1704.236005375
Atomization enthalpy at 298.15 K (kcal/mol): -1714.311917388
Atomization free energy at 298.15 K (kcal/mol): -1571.228570226