Molecule SMILES: N=C1OCC11CCO1
Rotational constants A, B, C (GHz): 3.73736, 1.8706, 1.54723
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 843.4323
Zero-point vibrational energy (Hartree): 0.119387
Internal energy at 0 K (Hartree): -399.77148
Internal energy at 298.15 K (Hartree): -399.764467
Enthalpy at 298.15 K (Hartree): -399.763523
Free energy at 298.15 K (Hartree): -399.803212
Heat capacity at 298.15 K (cal/mol K): 25.549
Atomization energy at 0 K (kcal/mol): -1457.50887921
Atomization energy at 298.15 K (kcal/mol): -1466.439587298
Atomization enthalpy at 298.15 K (kcal/mol): -1474.737138805
Atomization free energy at 298.15 K (kcal/mol): -1356.785527093