Molecule SMILES: CC12C3CC1N=COC23
Rotational constants A, B, C (GHz): 2.58223, 1.77647, 1.7214
Dipole moment mu (Debye): 2.145
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 924.4678
Zero-point vibrational energy (Hartree): 0.149951
Internal energy at 0 K (Hartree): -401.933754
Internal energy at 298.15 K (Hartree): -401.926595
Enthalpy at 298.15 K (Hartree): -401.925651
Free energy at 298.15 K (Hartree): -401.964984
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1791.8224565771
Atomization energy at 298.15 K (kcal/mol): -1803.3284616011
Atomization enthalpy at 298.15 K (kcal/mol): -1813.404373614
Atomization free energy at 298.15 K (kcal/mol): -1668.5420384371