Molecule SMILES: C#CC1CN1CC1CO1
Rotational constants A, B, C (GHz): 3.44777, 0.90019, 0.79823
Dipole moment mu (Debye): 1.8894
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1439.5491
Zero-point vibrational energy (Hartree): 0.145655
Internal energy at 0 K (Hartree): -401.849967
Internal energy at 298.15 K (Hartree): -401.841003
Enthalpy at 298.15 K (Hartree): -401.840059
Free energy at 298.15 K (Hartree): -401.884543
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1739.245359994
Atomization energy at 298.15 K (kcal/mol): -1749.6187112731
Atomization enthalpy at 298.15 K (kcal/mol): -1759.694623286
Atomization free energy at 298.15 K (kcal/mol): -1618.064586968