Molecule SMILES: N#CCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.80158, 1.39253, 1.31717
Dipole moment mu (Debye): 3.8904
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.3048
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 968.5977
Zero-point vibrational energy (Hartree): 0.143719
Internal energy at 0 K (Hartree): -326.696848
Internal energy at 298.15 K (Hartree): -326.689831
Enthalpy at 298.15 K (Hartree): -326.688887
Free energy at 298.15 K (Hartree): -326.728487
Heat capacity at 298.15 K (cal/mol K): 26.868
Atomization energy at 0 K (kcal/mol): -1683.685713134
Atomization energy at 298.15 K (kcal/mol): -1694.3922716921
Atomization enthalpy at 298.15 K (kcal/mol): -1703.875815209
Atomization free energy at 298.15 K (kcal/mol): -1570.045088252