Molecule SMILES: CC1=CCOC1C(N)=O
Rotational constants A, B, C (GHz): 2.28388, 1.65373, 1.06384
Dipole moment mu (Debye): 2.7332
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1136.8265
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -439.132854
Internal energy at 298.15 K (Hartree): -439.123877
Enthalpy at 298.15 K (Hartree): -439.122933
Free energy at 298.15 K (Hartree): -439.166887
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1780.0836457141
Atomization energy at 298.15 K (kcal/mol): -1790.448211867
Atomization enthalpy at 298.15 K (kcal/mol): -1800.52412388
Atomization free energy at 298.15 K (kcal/mol): -1658.306111629