Molecule SMILES: N=COC1CC1OC=O
Rotational constants A, B, C (GHz): 2.36917, 1.13408, 0.82744
Dipole moment mu (Debye): 6.2694
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1348.4353
Zero-point vibrational energy (Hartree): 0.121923
Internal energy at 0 K (Hartree): -475.007645
Internal energy at 298.15 K (Hartree): -474.998599
Enthalpy at 298.15 K (Hartree): -474.997655
Free energy at 298.15 K (Hartree): -475.042837
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1565.1806384841
Atomization energy at 298.15 K (kcal/mol): -1573.7241735191
Atomization enthalpy at 298.15 K (kcal/mol): -1582.614093522
Atomization free energy at 298.15 K (kcal/mol): -1457.2453254301