Molecule SMILES: CCC#CC1(C)NC1C
Rotational constants A, B, C (GHz): 2.82542, 0.80369, 0.68484
Dipole moment mu (Debye): 1.409
Isotropic polarizability alpha (Bohr^3): 93.77
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1769.9662
Zero-point vibrational energy (Hartree): 0.191912
Internal energy at 0 K (Hartree): -367.176106
Internal energy at 298.15 K (Hartree): -367.165213
Enthalpy at 298.15 K (Hartree): -367.164269
Free energy at 298.15 K (Hartree): -367.212992
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -2079.8911306801
Atomization energy at 298.15 K (kcal/mol): -2092.6088555831
Atomization enthalpy at 298.15 K (kcal/mol): -2105.056751616
Atomization free energy at 298.15 K (kcal/mol): -1933.6740035721