Molecule SMILES: OCC1NC1CNC=O
Rotational constants A, B, C (GHz): 5.09793, 0.62824, 0.60948
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1805.733
Zero-point vibrational energy (Hartree): 0.159534
Internal energy at 0 K (Hartree): -456.333177
Internal energy at 298.15 K (Hartree): -456.323379
Enthalpy at 298.15 K (Hartree): -456.322435
Free energy at 298.15 K (Hartree): -456.370027
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1756.841339863
Atomization energy at 298.15 K (kcal/mol): -1767.578646362
Atomization enthalpy at 298.15 K (kcal/mol): -1778.24755438
Atomization free energy at 298.15 K (kcal/mol): -1629.837910826