Molecule SMILES: N#CC12CC(N1)C21CC1
Rotational constants A, B, C (GHz): 2.42444, 1.65158, 1.2711
Dipole moment mu (Debye): 4.2633
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1036.1238
Zero-point vibrational energy (Hartree): 0.136971
Internal energy at 0 K (Hartree): -380.788133
Internal energy at 298.15 K (Hartree): -380.780626
Enthalpy at 298.15 K (Hartree): -380.779681
Free energy at 298.15 K (Hartree): -380.820045
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1688.515649907
Atomization energy at 298.15 K (kcal/mol): -1698.914729055
Atomization enthalpy at 298.15 K (kcal/mol): -1708.397017554
Atomization free energy at 298.15 K (kcal/mol): -1572.296590544