Molecule SMILES: CC1=NCC(=NO)CO1
Rotational constants A, B, C (GHz): 3.96412, 1.06143, 0.88989
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1289.8252
Zero-point vibrational energy (Hartree): 0.135462
Internal energy at 0 K (Hartree): -455.120828
Internal energy at 298.15 K (Hartree): -455.112033
Enthalpy at 298.15 K (Hartree): -455.111089
Free energy at 298.15 K (Hartree): -455.15481
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1623.9330511361
Atomization energy at 298.15 K (kcal/mol): -1633.522643674
Atomization enthalpy at 298.15 K (kcal/mol): -1643.005559682
Atomization free energy at 298.15 K (kcal/mol): -1508.500888059