Molecule SMILES: CC(C)c1c(non1)N
Rotational constants A, B, C (GHz): 2.56249, 1.37199, 1.01233
Dipole moment mu (Debye): 4.5782
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1206.5747
Zero-point vibrational energy (Hartree): 0.147215
Internal energy at 0 K (Hartree): -435.239893
Internal energy at 298.15 K (Hartree): -435.230845
Enthalpy at 298.15 K (Hartree): -435.229901
Free energy at 298.15 K (Hartree): -435.273751
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1686.376471726
Atomization energy at 298.15 K (kcal/mol): -1696.695857231
Atomization enthalpy at 298.15 K (kcal/mol): -1706.771769244
Atomization free energy at 298.15 K (kcal/mol): -1564.1289334001