Molecule SMILES: C1C2C=C3COCC3N12
Rotational constants A, B, C (GHz): 3.61212, 1.56871, 1.25428
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1000.6926
Zero-point vibrational energy (Hartree): 0.150618
Internal energy at 0 K (Hartree): -401.913806
Internal energy at 298.15 K (Hartree): -401.907005
Enthalpy at 298.15 K (Hartree): -401.906061
Free energy at 298.15 K (Hartree): -401.944956
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1779.3049070451
Atomization energy at 298.15 K (kcal/mol): -1791.0355602911
Atomization enthalpy at 298.15 K (kcal/mol): -1801.111472304
Atomization free energy at 298.15 K (kcal/mol): -1655.974288185