Molecule SMILES: CCC1(CN1C)C#CC
Rotational constants A, B, C (GHz): 2.32637, 1.0179, 0.83275
Dipole moment mu (Debye): 0.9847
Isotropic polarizability alpha (Bohr^3): 93.4
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1538.3666
Zero-point vibrational energy (Hartree): 0.191059
Internal energy at 0 K (Hartree): -367.162524
Internal energy at 298.15 K (Hartree): -367.151443
Enthalpy at 298.15 K (Hartree): -367.150498
Free energy at 298.15 K (Hartree): -367.200586
Heat capacity at 298.15 K (cal/mol K): 39.172
Atomization energy at 0 K (kcal/mol): -2071.368303442
Atomization energy at 298.15 K (kcal/mol): -2083.968056653
Atomization enthalpy at 298.15 K (kcal/mol): -2096.415325177
Atomization free energy at 298.15 K (kcal/mol): -1925.889126918