Molecule SMILES: N=COCC#CC1CC1
Rotational constants A, B, C (GHz): 3.92504, 0.62644, 0.57054
Dipole moment mu (Debye): 3.9681
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1935.8131
Zero-point vibrational energy (Hartree): 0.146402
Internal energy at 0 K (Hartree): -401.897879
Internal energy at 298.15 K (Hartree): -401.888173
Enthalpy at 298.15 K (Hartree): -401.887229
Free energy at 298.15 K (Hartree): -401.935109
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1769.310571202
Atomization energy at 298.15 K (kcal/mol): -1779.218310803
Atomization enthalpy at 298.15 K (kcal/mol): -1789.294222816
Atomization free energy at 298.15 K (kcal/mol): -1649.795207062