Molecule SMILES: N=C1NC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.1612, 1.52597, 1.50395
Dipole moment mu (Debye): 3.6118
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 922.9582
Zero-point vibrational energy (Hartree): 0.116099
Internal energy at 0 K (Hartree): -453.986709
Internal energy at 298.15 K (Hartree): -453.980213
Enthalpy at 298.15 K (Hartree): -453.979269
Free energy at 298.15 K (Hartree): -454.017573
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1540.114791479
Atomization energy at 298.15 K (kcal/mol): -1549.36992172
Atomization enthalpy at 298.15 K (kcal/mol): -1557.666845718
Atomization free energy at 298.15 K (kcal/mol): -1436.097017112