Molecule SMILES: C#CC1NC1C1CC1
Rotational constants A, B, C (GHz): 3.70307, 1.38428, 1.12461
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1078.9397
Zero-point vibrational energy (Hartree): 0.141574
Internal energy at 0 K (Hartree): -326.646944
Internal energy at 298.15 K (Hartree): -326.638996
Enthalpy at 298.15 K (Hartree): -326.638052
Free energy at 298.15 K (Hartree): -326.679656
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1652.370503998
Atomization energy at 298.15 K (kcal/mol): -1662.4928516771
Atomization enthalpy at 298.15 K (kcal/mol): -1671.976395194
Atomization free energy at 298.15 K (kcal/mol): -1539.4031962731