Molecule SMILES: O=CNC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.24324, 1.26805, 1.06051
Dipole moment mu (Debye): 4.0252
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1093.9819
Zero-point vibrational energy (Hartree): 0.100464
Internal energy at 0 K (Hartree): -473.832789
Internal energy at 298.15 K (Hartree): -473.825062
Enthalpy at 298.15 K (Hartree): -473.824118
Free energy at 298.15 K (Hartree): -473.865826
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1455.799544694
Atomization energy at 298.15 K (kcal/mol): -1463.393658612
Atomization enthalpy at 298.15 K (kcal/mol): -1471.097586605
Atomization free energy at 298.15 K (kcal/mol): -1359.882911517