Molecule SMILES: CC1NC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.39912, 1.40386, 1.07048
Dipole moment mu (Debye): 0.8746
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1178.4884
Zero-point vibrational energy (Hartree): 0.145606
Internal energy at 0 K (Hartree): -401.86634
Internal energy at 298.15 K (Hartree): -401.857426
Enthalpy at 298.15 K (Hartree): -401.856482
Free energy at 298.15 K (Hartree): -401.89994
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1749.519564851
Atomization energy at 298.15 K (kcal/mol): -1759.92429158
Atomization enthalpy at 298.15 K (kcal/mol): -1770.000203593
Atomization free energy at 298.15 K (kcal/mol): -1627.7263430411