Molecule SMILES: N=C1OCCO1
Rotational constants A, B, C (GHz): 7.9234, 3.7995, 2.67986
Dipole moment mu (Debye): 4.2769
Isotropic polarizability alpha (Bohr^3): 43.85
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 471.4994
Zero-point vibrational energy (Hartree): 0.08682
Internal energy at 0 K (Hartree): -322.44415
Internal energy at 298.15 K (Hartree): -322.439107
Enthalpy at 298.15 K (Hartree): -322.438163
Free energy at 298.15 K (Hartree): -322.472719
Heat capacity at 298.15 K (cal/mol K): 17.613
Atomization energy at 0 K (kcal/mol): -1060.14508005
Atomization energy at 298.15 K (kcal/mol): -1066.756514874
Atomization enthalpy at 298.15 K (kcal/mol): -1072.683337379
Atomization free energy at 298.15 K (kcal/mol): -989.062115548