Molecule SMILES: N=C1OC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.2064, 1.52452, 1.22959
Dipole moment mu (Debye): 1.0005
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 977.4684
Zero-point vibrational energy (Hartree): 0.101301
Internal energy at 0 K (Hartree): -473.820216
Internal energy at 298.15 K (Hartree): -473.813128
Enthalpy at 298.15 K (Hartree): -473.812184
Free energy at 298.15 K (Hartree): -473.852278
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1447.9098740371
Atomization energy at 298.15 K (kcal/mol): -1455.9049662061
Atomization enthalpy at 298.15 K (kcal/mol): -1463.608894199
Atomization free energy at 298.15 K (kcal/mol): -1351.381419585