Molecule SMILES: O=C1NC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.56985, 1.86942, 1.27927
Dipole moment mu (Debye): 4.3962
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 974.4616
Zero-point vibrational energy (Hartree): 0.125504
Internal energy at 0 K (Hartree): -437.887214
Internal energy at 298.15 K (Hartree): -437.880013
Enthalpy at 298.15 K (Hartree): -437.879069
Free energy at 298.15 K (Hartree): -437.918829
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1626.284954868
Atomization energy at 298.15 K (kcal/mol): -1635.9868715171
Atomization enthalpy at 298.15 K (kcal/mol): -1644.87679152
Atomization free energy at 298.15 K (kcal/mol): -1516.361065793