Molecule SMILES: CC12C3N1C1C3(O)C21C
Rotational constants A, B, C (GHz): 2.61951, 1.7201, 1.33681
Dipole moment mu (Debye): 2.9345
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1019.7353
Zero-point vibrational energy (Hartree): 0.145222
Internal energy at 0 K (Hartree): -401.831386
Internal energy at 298.15 K (Hartree): -401.822885
Enthalpy at 298.15 K (Hartree): -401.821941
Free energy at 298.15 K (Hartree): -401.863861
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1727.585615265
Atomization energy at 298.15 K (kcal/mol): -1738.249503211
Atomization enthalpy at 298.15 K (kcal/mol): -1748.325415224
Atomization free energy at 298.15 K (kcal/mol): -1605.08644583