Molecule SMILES: OC1C2C3CC1(C#C)N23
Rotational constants A, B, C (GHz): 2.68167, 1.65398, 1.3205
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 988.6457
Zero-point vibrational energy (Hartree): 0.123948
Internal energy at 0 K (Hartree): -400.652143
Internal energy at 298.15 K (Hartree): -400.644527
Enthalpy at 298.15 K (Hartree): -400.643582
Free energy at 298.15 K (Hartree): -400.683928
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1615.4516394921
Atomization energy at 298.15 K (kcal/mol): -1624.8937674151
Atomization enthalpy at 298.15 K (kcal/mol): -1633.783059909
Atomization free energy at 298.15 K (kcal/mol): -1505.890450619