Molecule SMILES: CC#CCC1NC1(C)C
Rotational constants A, B, C (GHz): 4.44134, 0.64183, 0.60859
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1947.3166
Zero-point vibrational energy (Hartree): 0.191428
Internal energy at 0 K (Hartree): -367.176235
Internal energy at 298.15 K (Hartree): -367.165119
Enthalpy at 298.15 K (Hartree): -367.164175
Free energy at 298.15 K (Hartree): -367.214045
Heat capacity at 298.15 K (cal/mol K): 39.253
Atomization energy at 0 K (kcal/mol): -2079.9720793411
Atomization energy at 298.15 K (kcal/mol): -2092.5498697371
Atomization enthalpy at 298.15 K (kcal/mol): -2104.99776577
Atomization free energy at 298.15 K (kcal/mol): -1934.3347705491