Molecule SMILES: CC1NC1C#CC1CO1
Rotational constants A, B, C (GHz): 3.84907, 0.72509, 0.66767
Dipole moment mu (Debye): 1.9696
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1702.9591
Zero-point vibrational energy (Hartree): 0.146354
Internal energy at 0 K (Hartree): -401.866117
Internal energy at 298.15 K (Hartree): -401.856798
Enthalpy at 298.15 K (Hartree): -401.855854
Free energy at 298.15 K (Hartree): -401.902308
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1749.379630344
Atomization energy at 298.15 K (kcal/mol): -1759.5302159281
Atomization enthalpy at 298.15 K (kcal/mol): -1769.606127941
Atomization free energy at 298.15 K (kcal/mol): -1629.212284353