Molecule SMILES: COC1C2C3NC1C23O
Rotational constants A, B, C (GHz): 3.67323, 1.21378, 1.13595
Dipole moment mu (Debye): 2.5749
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1133.0272
Zero-point vibrational energy (Hartree): 0.147516
Internal energy at 0 K (Hartree): -438.98505
Internal energy at 298.15 K (Hartree): -438.976952
Enthalpy at 298.15 K (Hartree): -438.976008
Free energy at 298.15 K (Hartree): -439.017816
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1687.335305478
Atomization energy at 298.15 K (kcal/mol): -1698.2514520421
Atomization enthalpy at 298.15 K (kcal/mol): -1708.327364055
Atomization free energy at 298.15 K (kcal/mol): -1564.76271749