Molecule SMILES: OC12CC1NC2C#C
Rotational constants A, B, C (GHz): 3.34617, 1.79371, 1.48751
Dipole moment mu (Debye): 0.9736
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 876.209
Zero-point vibrational energy (Hartree): 0.117627
Internal energy at 0 K (Hartree): -362.565701
Internal energy at 298.15 K (Hartree): -362.558189
Enthalpy at 298.15 K (Hartree): -362.557245
Free energy at 298.15 K (Hartree): -362.597185
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1465.056557462
Atomization energy at 298.15 K (kcal/mol): -1473.6747660681
Atomization enthalpy at 298.15 K (kcal/mol): -1481.972317575
Atomization free energy at 298.15 K (kcal/mol): -1364.433606785