Molecule SMILES: CC1=C(C)C2(C)NC2C1
Rotational constants A, B, C (GHz): 2.38764, 1.57982, 1.09378
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1207.0279
Zero-point vibrational energy (Hartree): 0.193524
Internal energy at 0 K (Hartree): -367.218348
Internal energy at 298.15 K (Hartree): -367.208885
Enthalpy at 298.15 K (Hartree): -367.207941
Free energy at 298.15 K (Hartree): -367.25185
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -2106.3983658581
Atomization energy at 298.15 K (kcal/mol): -2120.0134286311
Atomization enthalpy at 298.15 K (kcal/mol): -2132.461324664
Atomization free energy at 298.15 K (kcal/mol): -1958.0577482941