Molecule SMILES: CN1C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 3.38091, 2.12564, 1.66608
Dipole moment mu (Debye): 1.3386
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 858.8835
Zero-point vibrational energy (Hartree): 0.165647
Internal energy at 0 K (Hartree): -327.863457
Internal energy at 298.15 K (Hartree): -327.855942
Enthalpy at 298.15 K (Hartree): -327.854998
Free energy at 298.15 K (Hartree): -327.894615
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1787.891740201
Atomization energy at 298.15 K (kcal/mol): -1800.0629047651
Atomization enthalpy at 298.15 K (kcal/mol): -1810.732440292
Atomization free energy at 298.15 K (kcal/mol): -1660.578321718