Molecule SMILES: N#CCC1CC=CCO1
Rotational constants A, B, C (GHz): 3.88338, 1.02647, 0.85368
Dipole moment mu (Debye): 4.7462
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1322.3779
Zero-point vibrational energy (Hartree): 0.148673
Internal energy at 0 K (Hartree): -401.971819
Internal energy at 298.15 K (Hartree): -401.963547
Enthalpy at 298.15 K (Hartree): -401.962603
Free energy at 298.15 K (Hartree): -402.00518
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1815.708586662
Atomization energy at 298.15 K (kcal/mol): -1826.5161741691
Atomization enthalpy at 298.15 K (kcal/mol): -1836.592086182
Atomization free energy at 298.15 K (kcal/mol): -1693.765390201