Molecule SMILES: CC12NC1CC2C#C
Rotational constants A, B, C (GHz): 3.23138, 1.7976, 1.46772
Dipole moment mu (Debye): 2.2831
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 920.9469
Zero-point vibrational energy (Hartree): 0.141271
Internal energy at 0 K (Hartree): -326.651109
Internal energy at 298.15 K (Hartree): -326.643273
Enthalpy at 298.15 K (Hartree): -326.642329
Free energy at 298.15 K (Hartree): -326.682933
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1654.984078983
Atomization energy at 298.15 K (kcal/mol): -1665.1767076701
Atomization enthalpy at 298.15 K (kcal/mol): -1674.660251187
Atomization free energy at 298.15 K (kcal/mol): -1541.459543266