Molecule SMILES: N=C1OC2C1C21COC1
Rotational constants A, B, C (GHz): 4.13765, 1.16306, 1.10829
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1109.8004
Zero-point vibrational energy (Hartree): 0.124382
Internal energy at 0 K (Hartree): -437.819225
Internal energy at 298.15 K (Hartree): -437.811824
Enthalpy at 298.15 K (Hartree): -437.81088
Free energy at 298.15 K (Hartree): -437.851596
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1583.6212454671
Atomization energy at 298.15 K (kcal/mol): -1593.1976603161
Atomization enthalpy at 298.15 K (kcal/mol): -1602.087580319
Atomization free energy at 298.15 K (kcal/mol): -1474.171753196