Molecule SMILES: O=CNC(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.78645, 1.51056, 0.91001
Dipole moment mu (Debye): 3.243
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1291.3406
Zero-point vibrational energy (Hartree): 0.146043
Internal energy at 0 K (Hartree): -401.922124
Internal energy at 298.15 K (Hartree): -401.912627
Enthalpy at 298.15 K (Hartree): -401.911683
Free energy at 298.15 K (Hartree): -401.957174
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1784.524526907
Atomization energy at 298.15 K (kcal/mol): -1794.563415889
Atomization enthalpy at 298.15 K (kcal/mol): -1804.639327902
Atomization free energy at 298.15 K (kcal/mol): -1663.641193147