Molecule SMILES: CC1(CCNC1=O)C#C
Rotational constants A, B, C (GHz): 2.01801, 1.62735, 1.40931
Dipole moment mu (Debye): 3.6368
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1058.8522
Zero-point vibrational energy (Hartree): 0.147441
Internal energy at 0 K (Hartree): -401.966478
Internal energy at 298.15 K (Hartree): -401.957551
Enthalpy at 298.15 K (Hartree): -401.956607
Free energy at 298.15 K (Hartree): -401.999761
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1812.357061093
Atomization energy at 298.15 K (kcal/mol): -1822.7536302051
Atomization enthalpy at 298.15 K (kcal/mol): -1832.829542218
Atomization free energy at 298.15 K (kcal/mol): -1690.36491893