Molecule SMILES: CC1OC(CC#N)C=C1
Rotational constants A, B, C (GHz): 3.23552, 1.06225, 0.88323
Dipole moment mu (Debye): 5.4189
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1322.7656
Zero-point vibrational energy (Hartree): 0.147138
Internal energy at 0 K (Hartree): -401.973315
Internal energy at 298.15 K (Hartree): -401.964541
Enthalpy at 298.15 K (Hartree): -401.963597
Free energy at 298.15 K (Hartree): -402.007612
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1816.6473401261
Atomization energy at 298.15 K (kcal/mol): -1827.139918115
Atomization enthalpy at 298.15 K (kcal/mol): -1837.215830128
Atomization free energy at 298.15 K (kcal/mol): -1695.291492089