Molecule SMILES: CC1NC1(C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.58031, 1.23793, 1.11979
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1261.9392
Zero-point vibrational energy (Hartree): 0.204557
Internal energy at 0 K (Hartree): -384.427678
Internal energy at 298.15 K (Hartree): -384.41741
Enthalpy at 298.15 K (Hartree): -384.416465
Free energy at 298.15 K (Hartree): -384.462848
Heat capacity at 298.15 K (cal/mol K): 38.695
Atomization energy at 0 K (kcal/mol): -2088.80803357
Atomization energy at 298.15 K (kcal/mol): -2102.8058768331
Atomization enthalpy at 298.15 K (kcal/mol): -2115.846141362
Atomization free energy at 298.15 K (kcal/mol): -1934.520513213