Molecule SMILES: O=C1C2CN2C1C1CO1
Rotational constants A, B, C (GHz): 2.94882, 1.33863, 1.02023
Dipole moment mu (Debye): 1.8127
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1139.1239
Zero-point vibrational energy (Hartree): 0.123735
Internal energy at 0 K (Hartree): -437.820208
Internal energy at 298.15 K (Hartree): -437.812553
Enthalpy at 298.15 K (Hartree): -437.811609
Free energy at 298.15 K (Hartree): -437.853106
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1584.238086814
Atomization energy at 298.15 K (kcal/mol): -1593.655114377
Atomization enthalpy at 298.15 K (kcal/mol): -1602.54503438
Atomization free energy at 298.15 K (kcal/mol): -1475.1192917861