Molecule SMILES: CCC(O)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.03789, 0.97853, 0.91623
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1316.7096
Zero-point vibrational energy (Hartree): 0.135692
Internal energy at 0 K (Hartree): -455.146807
Internal energy at 298.15 K (Hartree): -455.138022
Enthalpy at 298.15 K (Hartree): -455.137078
Free energy at 298.15 K (Hartree): -455.181459
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1640.2351074471
Atomization energy at 298.15 K (kcal/mol): -1649.8309750751
Atomization enthalpy at 298.15 K (kcal/mol): -1659.313891083
Atomization free energy at 298.15 K (kcal/mol): -1525.2233754001