Molecule SMILES: CC12CN3C(CCO1)C23
Rotational constants A, B, C (GHz): 2.54968, 1.98054, 1.43395
Dipole moment mu (Debye): 0.9172
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 979.0272
Zero-point vibrational energy (Hartree): 0.173122
Internal energy at 0 K (Hartree): -403.108374
Internal energy at 298.15 K (Hartree): -403.100946
Enthalpy at 298.15 K (Hartree): -403.100002
Free energy at 298.15 K (Hartree): -403.139711
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1901.0554582431
Atomization energy at 298.15 K (kcal/mol): -1914.1697688341
Atomization enthalpy at 298.15 K (kcal/mol): -1925.431672857
Atomization free energy at 298.15 K (kcal/mol): -1764.471221794