Molecule SMILES: CC12C3C4C1C2(C#C)N34
Rotational constants A, B, C (GHz): 2.80773, 1.71887, 1.29565
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 994.2438
Zero-point vibrational energy (Hartree): 0.122379
Internal energy at 0 K (Hartree): -363.460166
Internal energy at 298.15 K (Hartree): -363.45248
Enthalpy at 298.15 K (Hartree): -363.451536
Free energy at 298.15 K (Hartree): -363.492048
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1631.6601969621
Atomization energy at 298.15 K (kcal/mol): -1641.0590267641
Atomization enthalpy at 298.15 K (kcal/mol): -1649.948946767
Atomization free energy at 298.15 K (kcal/mol): -1522.4159001341