Molecule SMILES: c1cocn1
Rotational constants A, B, C (GHz): 10.10926, 9.69372, 4.94857
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 35.17
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 269.2444
Zero-point vibrational energy (Hartree): 0.058593
Internal energy at 0 K (Hartree): -246.02915
Internal energy at 298.15 K (Hartree): -246.025614
Enthalpy at 298.15 K (Hartree): -246.024669
Free energy at 298.15 K (Hartree): -246.055309
Heat capacity at 298.15 K (cal/mol K): 12.04
Atomization energy at 0 K (kcal/mol): -840.595368675
Atomization energy at 298.15 K (kcal/mol): -845.48680133
Atomization enthalpy at 298.15 K (kcal/mol): -849.63463582
Atomization free energy at 298.15 K (kcal/mol): -790.754211332