Molecule SMILES: N=C1NC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.01769, 1.55165, 1.25678
Dipole moment mu (Debye): 1.7118
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 984.0159
Zero-point vibrational energy (Hartree): 0.113634
Internal energy at 0 K (Hartree): -453.941123
Internal energy at 298.15 K (Hartree): -453.933824
Enthalpy at 298.15 K (Hartree): -453.93288
Free energy at 298.15 K (Hartree): -453.973237
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1511.509166205
Atomization energy at 298.15 K (kcal/mol): -1520.260406719
Atomization enthalpy at 298.15 K (kcal/mol): -1528.557330717
Atomization free energy at 298.15 K (kcal/mol): -1408.275778088