Molecule SMILES: CC12OC3C1C2C31CN1
Rotational constants A, B, C (GHz): 3.99304, 1.32337, 1.30238
Dipole moment mu (Debye): 2.1025
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1051.7415
Zero-point vibrational energy (Hartree): 0.147419
Internal energy at 0 K (Hartree): -401.852052
Internal energy at 298.15 K (Hartree): -401.844558
Enthalpy at 298.15 K (Hartree): -401.843613
Free energy at 298.15 K (Hartree): -401.883654
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1740.5537162591
Atomization energy at 298.15 K (kcal/mol): -1751.849505768
Atomization enthalpy at 298.15 K (kcal/mol): -1761.924790272
Atomization free energy at 298.15 K (kcal/mol): -1617.506731467