Molecule SMILES: CC1(C)CC11CC2NC12
Rotational constants A, B, C (GHz): 2.83804, 1.34077, 1.2078
Dipole moment mu (Debye): 1.4695
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1168.1804
Zero-point vibrational energy (Hartree): 0.193546
Internal energy at 0 K (Hartree): -367.157243
Internal energy at 298.15 K (Hartree): -367.148251
Enthalpy at 298.15 K (Hartree): -367.147307
Free energy at 298.15 K (Hartree): -367.190359
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -2068.0544284131
Atomization energy at 298.15 K (kcal/mol): -2081.9650479251
Atomization enthalpy at 298.15 K (kcal/mol): -2094.412943958
Atomization free energy at 298.15 K (kcal/mol): -1919.4715923751