Molecule SMILES: C1COCC(=NO)CO1
Rotational constants A, B, C (GHz): 3.04277, 1.24833, 0.95187
Dipole moment mu (Debye): 1.7812
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1217.3205
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -476.157605
Internal energy at 298.15 K (Hartree): -476.149229
Enthalpy at 298.15 K (Hartree): -476.148284
Free energy at 298.15 K (Hartree): -476.190878
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1658.93926821
Atomization energy at 298.15 K (kcal/mol): -1669.680339763
Atomization enthalpy at 298.15 K (kcal/mol): -1679.755624267
Atomization free energy at 298.15 K (kcal/mol): -1536.428803613