Molecule SMILES: COC1CC1OC(N)=O
Rotational constants A, B, C (GHz): 2.86627, 1.03086, 0.92118
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1348.1857
Zero-point vibrational energy (Hartree): 0.145648
Internal energy at 0 K (Hartree): -476.229641
Internal energy at 298.15 K (Hartree): -476.219957
Enthalpy at 298.15 K (Hartree): -476.219013
Free energy at 298.15 K (Hartree): -476.265363
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1704.1425065341
Atomization energy at 298.15 K (kcal/mol): -1714.0627963151
Atomization enthalpy at 298.15 K (kcal/mol): -1724.1387083281
Atomization free energy at 298.15 K (kcal/mol): -1583.168811478