Molecule SMILES: CC#CC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.59773, 1.00335, 0.95364
Dipole moment mu (Debye): 3.4224
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1379.1241
Zero-point vibrational energy (Hartree): 0.145601
Internal energy at 0 K (Hartree): -401.951833
Internal energy at 298.15 K (Hartree): -401.941722
Enthalpy at 298.15 K (Hartree): -401.940778
Free energy at 298.15 K (Hartree): -401.9888
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1803.1671917881
Atomization energy at 298.15 K (kcal/mol): -1812.8207902441
Atomization enthalpy at 298.15 K (kcal/mol): -1822.896702257
Atomization free energy at 298.15 K (kcal/mol): -1683.4867927811