Molecule SMILES: CC1=CC2NC2(C)C1
Rotational constants A, B, C (GHz): 4.23941, 1.6055, 1.34934
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 987.329
Zero-point vibrational energy (Hartree): 0.165771
Internal energy at 0 K (Hartree): -327.924162
Internal energy at 298.15 K (Hartree): -327.916353
Enthalpy at 298.15 K (Hartree): -327.915409
Free energy at 298.15 K (Hartree): -327.95571
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1825.9846740461
Atomization energy at 298.15 K (kcal/mol): -1837.9713509641
Atomization enthalpy at 298.15 K (kcal/mol): -1848.640886491
Atomization free energy at 298.15 K (kcal/mol): -1698.9159840731