Molecule SMILES: CC1CC(N=CO1)C#C
Rotational constants A, B, C (GHz): 2.60208, 1.37904, 1.09483
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1159.3208
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -401.932603
Internal energy at 298.15 K (Hartree): -401.924082
Enthalpy at 298.15 K (Hartree): -401.923138
Free energy at 298.15 K (Hartree): -401.965752
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1791.100193718
Atomization energy at 298.15 K (kcal/mol): -1801.7515314841
Atomization enthalpy at 298.15 K (kcal/mol): -1811.827443497
Atomization free energy at 298.15 K (kcal/mol): -1669.023965349