Molecule SMILES: Cc1cocn1
Rotational constants A, B, C (GHz): 9.29377, 3.53254, 2.60086
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 47.12
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 485.0096
Zero-point vibrational energy (Hartree): 0.086195
Internal energy at 0 K (Hartree): -285.326726
Internal energy at 298.15 K (Hartree): -285.321574
Enthalpy at 298.15 K (Hartree): -285.32063
Free energy at 298.15 K (Hartree): -285.355221
Heat capacity at 298.15 K (cal/mol K): 18.123
Atomization energy at 0 K (kcal/mol): -1123.136315997
Atomization energy at 298.15 K (kcal/mol): -1129.679979849
Atomization enthalpy at 298.15 K (kcal/mol): -1135.606802354
Atomization free energy at 298.15 K (kcal/mol): -1052.262939501