Molecule SMILES: O=CC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 2.83244, 1.77803, 1.6464
Dipole moment mu (Debye): 2.7232
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 880.159
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -437.833902
Internal energy at 298.15 K (Hartree): -437.827001
Enthalpy at 298.15 K (Hartree): -437.826057
Free energy at 298.15 K (Hartree): -437.865417
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1592.8311950601
Atomization energy at 298.15 K (kcal/mol): -1602.721364409
Atomization enthalpy at 298.15 K (kcal/mol): -1611.611284412
Atomization free energy at 298.15 K (kcal/mol): -1482.844555085