Molecule SMILES: COC1C2NC1(C)C2O
Rotational constants A, B, C (GHz): 2.3843, 1.32104, 1.15695
Dipole moment mu (Debye): 2.5568
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1196.8882
Zero-point vibrational energy (Hartree): 0.169154
Internal energy at 0 K (Hartree): -440.2009
Internal energy at 298.15 K (Hartree): -440.191454
Enthalpy at 298.15 K (Hartree): -440.19051
Free energy at 298.15 K (Hartree): -440.235077
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1822.440503214
Atomization energy at 298.15 K (kcal/mol): -1834.2878731341
Atomization enthalpy at 298.15 K (kcal/mol): -1845.549777157
Atomization free energy at 298.15 K (kcal/mol): -1687.382368653