Molecule SMILES: C1CC12CN(C2)C(=O)N
Rotational constants A, B, C (GHz): 4.39454, 0.95604, 0.85843
Dipole moment mu (Debye): 3.6661
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1368.841
Zero-point vibrational energy (Hartree): 0.160067
Internal energy at 0 K (Hartree): -419.215326
Internal energy at 298.15 K (Hartree): -419.206588
Enthalpy at 298.15 K (Hartree): -419.205644
Free energy at 298.15 K (Hartree): -419.249076
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1819.564629467
Atomization energy at 298.15 K (kcal/mol): -1830.967723015
Atomization enthalpy at 298.15 K (kcal/mol): -1841.636631033
Atomization free energy at 298.15 K (kcal/mol): -1690.871946202