Molecule SMILES: N#CC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.19184, 1.58471, 1.32887
Dipole moment mu (Debye): 5.0119
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 977.931
Zero-point vibrational energy (Hartree): 0.138786
Internal energy at 0 K (Hartree): -380.825624
Internal energy at 298.15 K (Hartree): -380.818938
Enthalpy at 298.15 K (Hartree): -380.817994
Free energy at 298.15 K (Hartree): -380.856525
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1712.041589826
Atomization energy at 298.15 K (kcal/mol): -1722.9558538631
Atomization enthalpy at 298.15 K (kcal/mol): -1732.438769871
Atomization free energy at 298.15 K (kcal/mol): -1595.188118864