Molecule SMILES: N#CC1CC=CCO1
Rotational constants A, B, C (GHz): 4.82988, 1.53293, 1.21225
Dipole moment mu (Debye): 4.7276
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 948.3844
Zero-point vibrational energy (Hartree): 0.120155
Internal energy at 0 K (Hartree): -362.675375
Internal energy at 298.15 K (Hartree): -362.668399
Enthalpy at 298.15 K (Hartree): -362.667455
Free energy at 298.15 K (Hartree): -362.706632
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1533.877979528
Atomization energy at 298.15 K (kcal/mol): -1542.8325329581
Atomization enthalpy at 298.15 K (kcal/mol): -1551.130084465
Atomization free energy at 298.15 K (kcal/mol): -1433.112584308