Molecule SMILES: COC1=NCCN1C=O
Rotational constants A, B, C (GHz): 1.95518, 1.8851, 0.97734
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1176.793
Zero-point vibrational energy (Hartree): 0.136523
Internal energy at 0 K (Hartree): -455.179525
Internal energy at 298.15 K (Hartree): -455.170585
Enthalpy at 298.15 K (Hartree): -455.169641
Free energy at 298.15 K (Hartree): -455.214886
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1660.7659469091
Atomization energy at 298.15 K (kcal/mol): -1670.264550642
Atomization enthalpy at 298.15 K (kcal/mol): -1679.74746665
Atomization free energy at 298.15 K (kcal/mol): -1546.199118743