Molecule SMILES: CC#CC1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.42066, 1.05712, 0.85921
Dipole moment mu (Debye): 3.115
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1420.1954
Zero-point vibrational energy (Hartree): 0.146091
Internal energy at 0 K (Hartree): -401.950864
Internal energy at 298.15 K (Hartree): -401.940802
Enthalpy at 298.15 K (Hartree): -401.939858
Free energy at 298.15 K (Hartree): -401.987442
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -1802.5591355671
Atomization energy at 298.15 K (kcal/mol): -1812.2434819641
Atomization enthalpy at 298.15 K (kcal/mol): -1822.319393977
Atomization free energy at 298.15 K (kcal/mol): -1682.6346355591