Molecule SMILES: NC1=NCCOC1C=O
Rotational constants A, B, C (GHz): 2.76547, 1.4687, 1.04006
Dipole moment mu (Debye): 1.1361
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1125.3577
Zero-point vibrational energy (Hartree): 0.136575
Internal energy at 0 K (Hartree): -455.160668
Internal energy at 298.15 K (Hartree): -455.152458
Enthalpy at 298.15 K (Hartree): -455.151514
Free energy at 298.15 K (Hartree): -455.193613
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1648.933009696
Atomization energy at 298.15 K (kcal/mol): -1658.889694999
Atomization enthalpy at 298.15 K (kcal/mol): -1668.372611007
Atomization free energy at 298.15 K (kcal/mol): -1532.850119786