Molecule SMILES: C1CC23OC12CC1NC31
Rotational constants A, B, C (GHz): 3.12329, 1.77449, 1.59179
Dipole moment mu (Debye): 1.775
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 911.7278
Zero-point vibrational energy (Hartree): 0.150041
Internal energy at 0 K (Hartree): -401.883853
Internal energy at 298.15 K (Hartree): -401.877179
Enthalpy at 298.15 K (Hartree): -401.876235
Free energy at 298.15 K (Hartree): -401.91454
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1760.5091299681
Atomization energy at 298.15 K (kcal/mol): -1772.3194768571
Atomization enthalpy at 298.15 K (kcal/mol): -1782.39538887
Atomization free energy at 298.15 K (kcal/mol): -1636.887974441