Molecule SMILES: CC1(CC(=O)C#C)CN1
Rotational constants A, B, C (GHz): 2.59791, 1.20688, 0.95343
Dipole moment mu (Debye): 2.3351
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1266.9151
Zero-point vibrational energy (Hartree): 0.145082
Internal energy at 0 K (Hartree): -401.90093
Internal energy at 298.15 K (Hartree): -401.891339
Enthalpy at 298.15 K (Hartree): -401.890395
Free energy at 298.15 K (Hartree): -401.936611
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -1771.2251011611
Atomization energy at 298.15 K (kcal/mol): -1781.2050042971
Atomization enthalpy at 298.15 K (kcal/mol): -1791.28091631
Atomization free energy at 298.15 K (kcal/mol): -1650.7377255801