Molecule SMILES: CC12C3CC1C(C#C)N23
Rotational constants A, B, C (GHz): 2.89026, 1.53532, 1.23783
Dipole moment mu (Debye): 1.9642
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1060.8073
Zero-point vibrational energy (Hartree): 0.146976
Internal energy at 0 K (Hartree): -364.714741
Internal energy at 298.15 K (Hartree): -364.706762
Enthalpy at 298.15 K (Hartree): -364.705818
Free energy at 298.15 K (Hartree): -364.746938
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1791.0656807231
Atomization energy at 298.15 K (kcal/mol): -1802.0577558761
Atomization enthalpy at 298.15 K (kcal/mol): -1812.133667889
Atomization free energy at 298.15 K (kcal/mol): -1668.6480874581