Molecule SMILES: N=C1OC2C1COC2=O
Rotational constants A, B, C (GHz): 3.32627, 1.50405, 1.20862
Dipole moment mu (Debye): 3.3108
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 984.3992
Zero-point vibrational energy (Hartree): 0.102613
Internal energy at 0 K (Hartree): -473.852631
Internal energy at 298.15 K (Hartree): -473.845712
Enthalpy at 298.15 K (Hartree): -473.844768
Free energy at 298.15 K (Hartree): -473.884528
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1468.250578272
Atomization energy at 298.15 K (kcal/mol): -1476.351719462
Atomization enthalpy at 298.15 K (kcal/mol): -1484.055647455
Atomization free energy at 298.15 K (kcal/mol): -1371.618584835