Molecule SMILES: CC12CC1C1NC21C#C
Rotational constants A, B, C (GHz): 2.71043, 1.64107, 1.18672
Dipole moment mu (Debye): 1.3307
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1067.0748
Zero-point vibrational energy (Hartree): 0.146072
Internal energy at 0 K (Hartree): -364.698861
Internal energy at 298.15 K (Hartree): -364.690561
Enthalpy at 298.15 K (Hartree): -364.689617
Free energy at 298.15 K (Hartree): -364.731185
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1781.1008378031
Atomization energy at 298.15 K (kcal/mol): -1791.8914825671
Atomization enthalpy at 298.15 K (kcal/mol): -1801.96739458
Atomization free energy at 298.15 K (kcal/mol): -1658.762938181