Molecule SMILES: CC(C)C12CC3CN1C23
Rotational constants A, B, C (GHz): 3.2732, 1.28244, 1.17576
Dipole moment mu (Debye): 1.5088
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1181.1161
Zero-point vibrational energy (Hartree): 0.194473
Internal energy at 0 K (Hartree): -367.155916
Internal energy at 298.15 K (Hartree): -367.147326
Enthalpy at 298.15 K (Hartree): -367.146382
Free energy at 298.15 K (Hartree): -367.189004
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -2067.2217239701
Atomization energy at 298.15 K (kcal/mol): -2081.3846021001
Atomization enthalpy at 298.15 K (kcal/mol): -2093.832498133
Atomization free energy at 298.15 K (kcal/mol): -1918.6213176801