Molecule SMILES: COC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 3.39713, 1.62168, 1.42776
Dipole moment mu (Debye): 2.3678
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 963.2047
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -401.838601
Internal energy at 298.15 K (Hartree): -401.831432
Enthalpy at 298.15 K (Hartree): -401.830488
Free energy at 298.15 K (Hartree): -401.870305
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1732.1130927
Atomization energy at 298.15 K (kcal/mol): -1743.612822634
Atomization enthalpy at 298.15 K (kcal/mol): -1753.688734647
Atomization free energy at 298.15 K (kcal/mol): -1609.130113826