Molecule SMILES: CC1(C)NC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.91161, 1.0595, 0.94423
Dipole moment mu (Debye): 4.1157
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1318.7913
Zero-point vibrational energy (Hartree): 0.144374
Internal energy at 0 K (Hartree): -401.906923
Internal energy at 298.15 K (Hartree): -401.8972
Enthalpy at 298.15 K (Hartree): -401.896256
Free energy at 298.15 K (Hartree): -401.941608
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1774.985762598
Atomization energy at 298.15 K (kcal/mol): -1784.8828345461
Atomization enthalpy at 298.15 K (kcal/mol): -1794.958746559
Atomization free energy at 298.15 K (kcal/mol): -1653.873388053