Molecule SMILES: CC#CC(=N)OC1CC1
Rotational constants A, B, C (GHz): 4.43652, 0.72216, 0.65124
Dipole moment mu (Debye): 1.8728
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1753.3063
Zero-point vibrational energy (Hartree): 0.145303
Internal energy at 0 K (Hartree): -401.908602
Internal energy at 298.15 K (Hartree): -401.898726
Enthalpy at 298.15 K (Hartree): -401.897782
Free energy at 298.15 K (Hartree): -401.946018
Heat capacity at 298.15 K (cal/mol K): 34.241
Atomization energy at 0 K (kcal/mol): -1776.039350209
Atomization energy at 298.15 K (kcal/mol): -1785.8404132801
Atomization enthalpy at 298.15 K (kcal/mol): -1795.916325293
Atomization free energy at 298.15 K (kcal/mol): -1656.640702743