Molecule SMILES: CC12C3C1N1C3C21C#C
Rotational constants A, B, C (GHz): 2.91783, 1.68845, 1.26224
Dipole moment mu (Debye): 2.2526
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1003.4557
Zero-point vibrational energy (Hartree): 0.122379
Internal energy at 0 K (Hartree): -363.459101
Internal energy at 298.15 K (Hartree): -363.451422
Enthalpy at 298.15 K (Hartree): -363.450478
Free energy at 298.15 K (Hartree): -363.490962
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1630.991899877
Atomization energy at 298.15 K (kcal/mol): -1640.395122242
Atomization enthalpy at 298.15 K (kcal/mol): -1649.285042245
Atomization free energy at 298.15 K (kcal/mol): -1521.7344253601