Molecule SMILES: C1CC1C12OC1C1NC21
Rotational constants A, B, C (GHz): 4.09541, 1.24444, 1.14199
Dipole moment mu (Debye): 3.33
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1113.9053
Zero-point vibrational energy (Hartree): 0.147168
Internal energy at 0 K (Hartree): -401.826322
Internal energy at 298.15 K (Hartree): -401.818783
Enthalpy at 298.15 K (Hartree): -401.817839
Free energy at 298.15 K (Hartree): -401.858711
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1724.4079096891
Atomization energy at 298.15 K (kcal/mol): -1735.675461293
Atomization enthalpy at 298.15 K (kcal/mol): -1745.751373306
Atomization free energy at 298.15 K (kcal/mol): -1601.8547744801