Molecule SMILES: OC1(C#C)C2CC1N2
Rotational constants A, B, C (GHz): 3.80645, 2.02538, 1.55479
Dipole moment mu (Debye): 1.978
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 817.4227
Zero-point vibrational energy (Hartree): 0.118318
Internal energy at 0 K (Hartree): -362.547047
Internal energy at 298.15 K (Hartree): -362.539933
Enthalpy at 298.15 K (Hartree): -362.538989
Free energy at 298.15 K (Hartree): -362.577917
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1453.3510045761
Atomization energy at 298.15 K (kcal/mol): -1462.218961764
Atomization enthalpy at 298.15 K (kcal/mol): -1470.516513271
Atomization free energy at 298.15 K (kcal/mol): -1352.342763373