Molecule SMILES: CN1CC1(C)C#CC=O
Rotational constants A, B, C (GHz): 4.17995, 0.69703, 0.66336
Dipole moment mu (Debye): 4.4076
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1720.3148
Zero-point vibrational energy (Hartree): 0.144119
Internal energy at 0 K (Hartree): -401.894613
Internal energy at 298.15 K (Hartree): -401.884462
Enthalpy at 298.15 K (Hartree): -401.883518
Free energy at 298.15 K (Hartree): -401.930755
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -1767.261126808
Atomization energy at 298.15 K (kcal/mol): -1776.889624904
Atomization enthalpy at 298.15 K (kcal/mol): -1786.965536917
Atomization free energy at 298.15 K (kcal/mol): -1647.063032876