Molecule SMILES: C#CC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.83959, 2.10567, 1.33427
Dipole moment mu (Debye): 2.7673
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 903.0607
Zero-point vibrational energy (Hartree): 0.117495
Internal energy at 0 K (Hartree): -362.657487
Internal energy at 298.15 K (Hartree): -362.649239
Enthalpy at 298.15 K (Hartree): -362.648294
Free energy at 298.15 K (Hartree): -362.689938
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1522.653098536
Atomization energy at 298.15 K (kcal/mol): -1530.809460518
Atomization enthalpy at 298.15 K (kcal/mol): -1539.106384516
Atomization free energy at 298.15 K (kcal/mol): -1422.636949062