Molecule SMILES: C1COC=NCC1=NO
Rotational constants A, B, C (GHz): 3.29529, 1.20417, 0.93161
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1210.8271
Zero-point vibrational energy (Hartree): 0.136715
Internal energy at 0 K (Hartree): -455.10453
Internal energy at 298.15 K (Hartree): -455.096254
Enthalpy at 298.15 K (Hartree): -455.09531
Free energy at 298.15 K (Hartree): -455.137977
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1613.7059094541
Atomization energy at 298.15 K (kcal/mol): -1623.621179163
Atomization enthalpy at 298.15 K (kcal/mol): -1633.104095171
Atomization free energy at 298.15 K (kcal/mol): -1497.938029062