Molecule SMILES: OCC1CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.2868, 1.40869, 0.93067
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1223.272
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -455.158563
Internal energy at 298.15 K (Hartree): -455.149509
Enthalpy at 298.15 K (Hartree): -455.148564
Free energy at 298.15 K (Hartree): -455.192973
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1647.6121032511
Atomization energy at 298.15 K (kcal/mol): -1657.0391709581
Atomization enthalpy at 298.15 K (kcal/mol): -1666.5214594571
Atomization free energy at 298.15 K (kcal/mol): -1532.448514026