Molecule SMILES: CC1NC1(C)C#CCO
Rotational constants A, B, C (GHz): 3.35031, 0.69745, 0.65292
Dipole moment mu (Debye): 1.2052
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1804.8203
Zero-point vibrational energy (Hartree): 0.168519
Internal energy at 0 K (Hartree): -403.095127
Internal energy at 298.15 K (Hartree): -403.084379
Enthalpy at 298.15 K (Hartree): -403.083435
Free energy at 298.15 K (Hartree): -403.132163
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -1892.74284652
Atomization energy at 298.15 K (kcal/mol): -1903.7738272311
Atomization enthalpy at 298.15 K (kcal/mol): -1915.035731254
Atomization free energy at 298.15 K (kcal/mol): -1759.734783862