Molecule SMILES: CC1(NC1C1CN1)C#C
Rotational constants A, B, C (GHz): 4.04718, 1.00302, 0.91151
Dipole moment mu (Debye): 2.2652
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1318.8758
Zero-point vibrational energy (Hartree): 0.158617
Internal energy at 0 K (Hartree): -381.985208
Internal energy at 298.15 K (Hartree): -381.976023
Enthalpy at 298.15 K (Hartree): -381.975079
Free energy at 298.15 K (Hartree): -382.018951
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1811.839366168
Atomization energy at 298.15 K (kcal/mol): -1822.9625907021
Atomization enthalpy at 298.15 K (kcal/mol): -1833.63149872
Atomization free energy at 298.15 K (kcal/mol): -1683.3983140121