Molecule SMILES: C#CC1CCCN=CO1
Rotational constants A, B, C (GHz): 2.3785, 1.51006, 1.27948
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1075.5134
Zero-point vibrational energy (Hartree): 0.148095
Internal energy at 0 K (Hartree): -401.915953
Internal energy at 298.15 K (Hartree): -401.907573
Enthalpy at 298.15 K (Hartree): -401.906629
Free energy at 298.15 K (Hartree): -401.949221
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1780.6521688681
Atomization energy at 298.15 K (kcal/mol): -1791.3919854031
Atomization enthalpy at 298.15 K (kcal/mol): -1801.467897416
Atomization free energy at 298.15 K (kcal/mol): -1658.6506140701