Molecule SMILES: O=C(C#C)C1C2CCN12
Rotational constants A, B, C (GHz): 4.17536, 1.12102, 1.01686
Dipole moment mu (Debye): 1.9937
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1175.8315
Zero-point vibrational energy (Hartree): 0.123295
Internal energy at 0 K (Hartree): -400.669684
Internal energy at 298.15 K (Hartree): -400.661582
Enthalpy at 298.15 K (Hartree): -400.660638
Free energy at 298.15 K (Hartree): -400.703078
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1626.4587748611
Atomization energy at 298.15 K (kcal/mol): -1635.5959334101
Atomization enthalpy at 298.15 K (kcal/mol): -1644.485853413
Atomization free energy at 298.15 K (kcal/mol): -1517.9072479691