Molecule SMILES: CC1(C)C(C#C)N1C=O
Rotational constants A, B, C (GHz): 2.04615, 1.50273, 1.10911
Dipole moment mu (Debye): 3.803
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1176.2127
Zero-point vibrational energy (Hartree): 0.143765
Internal energy at 0 K (Hartree): -401.915592
Internal energy at 298.15 K (Hartree): -401.905746
Enthalpy at 298.15 K (Hartree): -401.904802
Free energy at 298.15 K (Hartree): -401.949941
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1780.4256381191
Atomization energy at 298.15 K (kcal/mol): -1790.2455264601
Atomization enthalpy at 298.15 K (kcal/mol): -1800.321438473
Atomization free energy at 298.15 K (kcal/mol): -1659.1024205501