Molecule SMILES: N#CC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.8346, 1.39743, 1.22983
Dipole moment mu (Debye): 4.3879
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1035.3322
Zero-point vibrational energy (Hartree): 0.150244
Internal energy at 0 K (Hartree): -364.792922
Internal energy at 298.15 K (Hartree): -364.785946
Enthalpy at 298.15 K (Hartree): -364.785002
Free energy at 298.15 K (Hartree): -364.824123
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1840.124961852
Atomization energy at 298.15 K (kcal/mol): -1851.7464285321
Atomization enthalpy at 298.15 K (kcal/mol): -1861.822340545
Atomization free energy at 298.15 K (kcal/mol): -1717.082369623