Molecule SMILES: CC1NC1(C)C#C
Rotational constants A, B, C (GHz): 4.64423, 1.91584, 1.68088
Dipole moment mu (Debye): 1.0467
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 808.0286
Zero-point vibrational energy (Hartree): 0.134707
Internal energy at 0 K (Hartree): -288.589678
Internal energy at 298.15 K (Hartree): -288.581659
Enthalpy at 298.15 K (Hartree): -288.580715
Free energy at 298.15 K (Hartree): -288.621281
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1520.283624552
Atomization energy at 298.15 K (kcal/mol): -1529.472238839
Atomization enthalpy at 298.15 K (kcal/mol): -1538.36341386
Atomization free energy at 298.15 K (kcal/mol): -1415.747527751