Molecule SMILES: CC12NC1C1CC21C#C
Rotational constants A, B, C (GHz): 2.6757, 1.6561, 1.18925
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1064.3335
Zero-point vibrational energy (Hartree): 0.146025
Internal energy at 0 K (Hartree): -364.701308
Internal energy at 298.15 K (Hartree): -364.693003
Enthalpy at 298.15 K (Hartree): -364.692059
Free energy at 298.15 K (Hartree): -364.733608
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1782.636352326
Atomization energy at 298.15 K (kcal/mol): -1793.423859545
Atomization enthalpy at 298.15 K (kcal/mol): -1803.499771558
Atomization free energy at 298.15 K (kcal/mol): -1660.283392488