Molecule SMILES: N=C1OCCC11COC1
Rotational constants A, B, C (GHz): 2.77454, 1.52993, 1.18604
Dipole moment mu (Debye): 3.522
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1064.3652
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -439.0817
Internal energy at 298.15 K (Hartree): -439.073881
Enthalpy at 298.15 K (Hartree): -439.072937
Free energy at 298.15 K (Hartree): -439.114613
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1747.9840503281
Atomization energy at 298.15 K (kcal/mol): -1759.075271903
Atomization enthalpy at 298.15 K (kcal/mol): -1769.151183916
Atomization free energy at 298.15 K (kcal/mol): -1625.5037061631