Molecule SMILES: OCC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.00111, 1.30304, 0.94271
Dipole moment mu (Debye): 5.6063
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1199.1294
Zero-point vibrational energy (Hartree): 0.137319
Internal energy at 0 K (Hartree): -455.167225
Internal energy at 298.15 K (Hartree): -455.158824
Enthalpy at 298.15 K (Hartree): -455.15788
Free energy at 298.15 K (Hartree): -455.200642
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1653.047586209
Atomization energy at 298.15 K (kcal/mol): -1662.884417293
Atomization enthalpy at 298.15 K (kcal/mol): -1672.367333301
Atomization free energy at 298.15 K (kcal/mol): -1537.2608805471