Molecule SMILES: C1C2N1C1CC22COC12
Rotational constants A, B, C (GHz): 3.97368, 1.63646, 1.51678
Dipole moment mu (Debye): 2.0198
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 909.1139
Zero-point vibrational energy (Hartree): 0.150484
Internal energy at 0 K (Hartree): -401.822701
Internal energy at 298.15 K (Hartree): -401.816597
Enthalpy at 298.15 K (Hartree): -401.815652
Free energy at 298.15 K (Hartree): -401.852687
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1722.1356996
Atomization energy at 298.15 K (kcal/mol): -1734.3037266191
Atomization enthalpy at 298.15 K (kcal/mol): -1744.379011123
Atomization free energy at 298.15 K (kcal/mol): -1598.074660264