Molecule SMILES: O=C1NC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.53719, 1.18966, 1.0417
Dipole moment mu (Debye): 3.8887
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1181.7847
Zero-point vibrational energy (Hartree): 0.14821
Internal energy at 0 K (Hartree): -401.929209
Internal energy at 298.15 K (Hartree): -401.921355
Enthalpy at 298.15 K (Hartree): -401.920411
Free energy at 298.15 K (Hartree): -401.961998
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1788.970428172
Atomization energy at 298.15 K (kcal/mol): -1800.0403144411
Atomization enthalpy at 298.15 K (kcal/mol): -1810.116226454
Atomization free energy at 298.15 K (kcal/mol): -1666.668296563