Molecule SMILES: O=CC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.72117, 1.598, 1.38484
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 902.3253
Zero-point vibrational energy (Hartree): 0.101169
Internal energy at 0 K (Hartree): -436.589028
Internal energy at 298.15 K (Hartree): -436.58272
Enthalpy at 298.15 K (Hartree): -436.581776
Free energy at 298.15 K (Hartree): -436.620024
Heat capacity at 298.15 K (cal/mol K): 24.472
Atomization energy at 0 K (kcal/mol): -1439.5131761081
Atomization energy at 298.15 K (kcal/mol): -1447.998352806
Atomization enthalpy at 298.15 K (kcal/mol): -1455.702280799
Atomization free energy at 298.15 K (kcal/mol): -1342.571820734