Molecule SMILES: CC12CC(N1)(C#C)C2=O
Rotational constants A, B, C (GHz): 3.24012, 1.29557, 1.08165
Dipole moment mu (Debye): 3.4291
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1133.7513
Zero-point vibrational energy (Hartree): 0.122049
Internal energy at 0 K (Hartree): -400.662845
Internal energy at 298.15 K (Hartree): -400.65435
Enthalpy at 298.15 K (Hartree): -400.653406
Free energy at 298.15 K (Hartree): -400.695697
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1622.16724081
Atomization energy at 298.15 K (kcal/mol): -1631.0577883221
Atomization enthalpy at 298.15 K (kcal/mol): -1639.947708325
Atomization free energy at 298.15 K (kcal/mol): -1513.27560404