Molecule SMILES: O=C1CC2NC2C11CC1
Rotational constants A, B, C (GHz): 2.53187, 1.81333, 1.26079
Dipole moment mu (Debye): 3.8151
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1018.7264
Zero-point vibrational energy (Hartree): 0.14892
Internal energy at 0 K (Hartree): -401.944951
Internal energy at 298.15 K (Hartree): -401.937437
Enthalpy at 298.15 K (Hartree): -401.936493
Free energy at 298.15 K (Hartree): -401.976998
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1798.84867485
Atomization energy at 298.15 K (kcal/mol): -1810.131914179
Atomization enthalpy at 298.15 K (kcal/mol): -1820.207826192
Atomization free energy at 298.15 K (kcal/mol): -1676.080931563