Molecule SMILES: N=C1OC2CCOCC12
Rotational constants A, B, C (GHz): 2.88065, 1.55334, 1.20614
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1051.0282
Zero-point vibrational energy (Hartree): 0.150397
Internal energy at 0 K (Hartree): -439.088487
Internal energy at 298.15 K (Hartree): -439.081106
Enthalpy at 298.15 K (Hartree): -439.080162
Free energy at 298.15 K (Hartree): -439.120769
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1752.242953911
Atomization energy at 298.15 K (kcal/mol): -1763.609024428
Atomization enthalpy at 298.15 K (kcal/mol): -1773.684936441
Atomization free energy at 298.15 K (kcal/mol): -1629.366651567