Molecule SMILES: CC1C(O)C1OC=N
Rotational constants A, B, C (GHz): 3.57971, 1.32387, 1.20207
Dipole moment mu (Debye): 3.0952
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1066.6076
Zero-point vibrational energy (Hartree): 0.140116
Internal energy at 0 K (Hartree): -400.969129
Internal energy at 298.15 K (Hartree): -400.960109
Enthalpy at 298.15 K (Hartree): -400.959164
Free energy at 298.15 K (Hartree): -401.004078
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1581.1927856371
Atomization energy at 298.15 K (kcal/mol): -1590.64118865
Atomization enthalpy at 298.15 K (kcal/mol): -1600.124104658
Atomization free energy at 298.15 K (kcal/mol): -1469.117168201