Molecule SMILES: OCC1(CNC=N1)C=O
Rotational constants A, B, C (GHz): 2.47718, 1.43611, 1.16619
Dipole moment mu (Debye): 3.4451
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1093.0938
Zero-point vibrational energy (Hartree): 0.135521
Internal energy at 0 K (Hartree): -455.149286
Internal energy at 298.15 K (Hartree): -455.140285
Enthalpy at 298.15 K (Hartree): -455.139341
Free energy at 298.15 K (Hartree): -455.184117
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1641.7907022581
Atomization energy at 298.15 K (kcal/mol): -1651.2510279421
Atomization enthalpy at 298.15 K (kcal/mol): -1660.7339439501
Atomization free energy at 298.15 K (kcal/mol): -1526.8912943221