Molecule SMILES: CN1CC1C1NC1(C)C
Rotational constants A, B, C (GHz): 3.17769, 0.95159, 0.87335
Dipole moment mu (Debye): 2.5343
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1477.7124
Zero-point vibrational energy (Hartree): 0.204213
Internal energy at 0 K (Hartree): -384.418104
Internal energy at 298.15 K (Hartree): -384.407885
Enthalpy at 298.15 K (Hartree): -384.40694
Free energy at 298.15 K (Hartree): -384.453567
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -2082.800262404
Atomization energy at 298.15 K (kcal/mol): -2096.8288536081
Atomization enthalpy at 298.15 K (kcal/mol): -2109.869118137
Atomization free energy at 298.15 K (kcal/mol): -1928.696602184