Molecule SMILES: CC12COC1CC(=N)O2
Rotational constants A, B, C (GHz): 2.66544, 1.58437, 1.29356
Dipole moment mu (Debye): 3.2663
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1040.0617
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -439.096589
Internal energy at 298.15 K (Hartree): -439.088669
Enthalpy at 298.15 K (Hartree): -439.087725
Free energy at 298.15 K (Hartree): -439.129194
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1757.3270318291
Atomization energy at 298.15 K (kcal/mol): -1768.354874995
Atomization enthalpy at 298.15 K (kcal/mol): -1778.430787008
Atomization free energy at 298.15 K (kcal/mol): -1634.653414892