Molecule SMILES: CC1(CN1)C1NC1C#C
Rotational constants A, B, C (GHz): 2.46065, 1.32988, 1.17466
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1163.6596
Zero-point vibrational energy (Hartree): 0.158035
Internal energy at 0 K (Hartree): -381.977065
Internal energy at 298.15 K (Hartree): -381.967911
Enthalpy at 298.15 K (Hartree): -381.966967
Free energy at 298.15 K (Hartree): -382.011043
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1806.729560381
Atomization energy at 298.15 K (kcal/mol): -1817.8722376941
Atomization enthalpy at 298.15 K (kcal/mol): -1828.541145712
Atomization free energy at 298.15 K (kcal/mol): -1678.43597284