Molecule SMILES: CC1CC(C#C)C(=N)O1
Rotational constants A, B, C (GHz): 1.98481, 1.71183, 1.19904
Dipole moment mu (Debye): 3.1349
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1108.6993
Zero-point vibrational energy (Hartree): 0.147323
Internal energy at 0 K (Hartree): -401.941383
Internal energy at 298.15 K (Hartree): -401.932666
Enthalpy at 298.15 K (Hartree): -401.931722
Free energy at 298.15 K (Hartree): -401.974825
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1796.6097227381
Atomization energy at 298.15 K (kcal/mol): -1807.1380687401
Atomization enthalpy at 298.15 K (kcal/mol): -1817.213980753
Atomization free energy at 298.15 K (kcal/mol): -1674.7173545061