Molecule SMILES: C1CC1CCNC(=O)N
Rotational constants A, B, C (GHz): 5.65859, 0.56732, 0.55125
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 2032.5874
Zero-point vibrational energy (Hartree): 0.182929
Internal energy at 0 K (Hartree): -420.43708
Internal energy at 298.15 K (Hartree): -420.426952
Enthalpy at 298.15 K (Hartree): -420.426008
Free energy at 298.15 K (Hartree): -420.473976
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -1958.374640339
Atomization energy at 298.15 K (kcal/mol): -1970.682601865
Atomization enthalpy at 298.15 K (kcal/mol): -1982.537501893
Atomization free energy at 298.15 K (kcal/mol): -1818.285138616