Molecule SMILES: CC#CC1NC1C(C)C
Rotational constants A, B, C (GHz): 2.43486, 0.91142, 0.76315
Dipole moment mu (Debye): 1.154
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1633.4921
Zero-point vibrational energy (Hartree): 0.191897
Internal energy at 0 K (Hartree): -367.173449
Internal energy at 298.15 K (Hartree): -367.162507
Enthalpy at 298.15 K (Hartree): -367.161563
Free energy at 298.15 K (Hartree): -367.210973
Heat capacity at 298.15 K (cal/mol K): 38.76
Atomization energy at 0 K (kcal/mol): -2078.223839267
Atomization energy at 298.15 K (kcal/mol): -2090.9108162291
Atomization enthalpy at 298.15 K (kcal/mol): -2103.358712262
Atomization free energy at 298.15 K (kcal/mol): -1932.4070629011