Molecule SMILES: CC(C)C#CC1NC1C
Rotational constants A, B, C (GHz): 3.45282, 0.69668, 0.61688
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1906.6899
Zero-point vibrational energy (Hartree): 0.19239
Internal energy at 0 K (Hartree): -367.171758
Internal energy at 298.15 K (Hartree): -367.161003
Enthalpy at 298.15 K (Hartree): -367.160059
Free energy at 298.15 K (Hartree): -367.209458
Heat capacity at 298.15 K (cal/mol K): 38.543
Atomization energy at 0 K (kcal/mol): -2077.1627215481
Atomization energy at 298.15 K (kcal/mol): -2089.9670426931
Atomization enthalpy at 298.15 K (kcal/mol): -2102.414938726
Atomization free energy at 298.15 K (kcal/mol): -1931.4563867661