Molecule SMILES: CCC#CC1NC1(C)C
Rotational constants A, B, C (GHz): 4.28823, 0.6445, 0.61169
Dipole moment mu (Debye): 1.3817
Isotropic polarizability alpha (Bohr^3): 95.07
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1961.2853
Zero-point vibrational energy (Hartree): 0.191897
Internal energy at 0 K (Hartree): -367.176898
Internal energy at 298.15 K (Hartree): -367.166049
Enthalpy at 298.15 K (Hartree): -367.165105
Free energy at 298.15 K (Hartree): -367.213906
Heat capacity at 298.15 K (cal/mol K): 38.999
Atomization energy at 0 K (kcal/mol): -2080.388117808
Atomization energy at 298.15 K (kcal/mol): -2093.1334531071
Atomization enthalpy at 298.15 K (kcal/mol): -2105.58134914
Atomization free energy at 298.15 K (kcal/mol): -1934.2475467981