Molecule SMILES: CC1NC1(C)C#CC#C
Rotational constants A, B, C (GHz): 4.23616, 0.71466, 0.67445
Dipole moment mu (Debye): 0.9644
Isotropic polarizability alpha (Bohr^3): 98.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1702.9962
Zero-point vibrational energy (Hartree): 0.144662
Internal energy at 0 K (Hartree): -364.743113
Internal energy at 298.15 K (Hartree): -364.733083
Enthalpy at 298.15 K (Hartree): -364.732139
Free energy at 298.15 K (Hartree): -364.778076
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -1808.869366071
Atomization energy at 298.15 K (kcal/mol): -1818.5744202651
Atomization enthalpy at 298.15 K (kcal/mol): -1828.650332278
Atomization free energy at 298.15 K (kcal/mol): -1688.1874627