Molecule SMILES: N#CC12CC3CC(N1)C23
Rotational constants A, B, C (GHz): 3.95609, 1.41662, 1.24815
Dipole moment mu (Debye): 4.9582
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1009.1208
Zero-point vibrational energy (Hartree): 0.138661
Internal energy at 0 K (Hartree): -380.832697
Internal energy at 298.15 K (Hartree): -380.825852
Enthalpy at 298.15 K (Hartree): -380.824908
Free energy at 298.15 K (Hartree): -380.863792
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1716.479960983
Atomization energy at 298.15 K (kcal/mol): -1727.2944510891
Atomization enthalpy at 298.15 K (kcal/mol): -1736.777367097
Atomization free energy at 298.15 K (kcal/mol): -1599.748226767