Molecule SMILES: OCC1(O)C2NC1C2=O
Rotational constants A, B, C (GHz): 3.51552, 1.26161, 1.09771
Dipole moment mu (Debye): 3.1213
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1090.8063
Zero-point vibrational energy (Hartree): 0.123757
Internal energy at 0 K (Hartree): -474.952317
Internal energy at 298.15 K (Hartree): -474.944287
Enthalpy at 298.15 K (Hartree): -474.943343
Free energy at 298.15 K (Hartree): -474.984809
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1530.461820532
Atomization energy at 298.15 K (kcal/mol): -1539.642904711
Atomization enthalpy at 298.15 K (kcal/mol): -1548.532824714
Atomization free energy at 298.15 K (kcal/mol): -1420.832233178