Molecule SMILES: CCC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.54379, 1.16681, 0.88287
Dipole moment mu (Debye): 2.2891
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1339.6978
Zero-point vibrational energy (Hartree): 0.145907
Internal energy at 0 K (Hartree): -401.917509
Internal energy at 298.15 K (Hartree): -401.908249
Enthalpy at 298.15 K (Hartree): -401.907304
Free energy at 298.15 K (Hartree): -401.951941
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1781.6285728721
Atomization energy at 298.15 K (kcal/mol): -1791.816181487
Atomization enthalpy at 298.15 K (kcal/mol): -1801.891465991
Atomization free energy at 298.15 K (kcal/mol): -1660.35743855