Molecule SMILES: N#CC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.99636, 1.95172, 1.61198
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 806.0454
Zero-point vibrational energy (Hartree): 0.119988
Internal energy at 0 K (Hartree): -325.460385
Internal energy at 298.15 K (Hartree): -325.454012
Enthalpy at 298.15 K (Hartree): -325.453068
Free energy at 298.15 K (Hartree): -325.490735
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1535.645672381
Atomization energy at 298.15 K (kcal/mol): -1544.979241247
Atomization enthalpy at 298.15 K (kcal/mol): -1553.276792754
Atomization free energy at 298.15 K (kcal/mol): -1434.56715017