Molecule SMILES: CN1CC2(CC12)NC=O
Rotational constants A, B, C (GHz): 4.51018, 0.96308, 0.93353
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1316.3011
Zero-point vibrational energy (Hartree): 0.158868
Internal energy at 0 K (Hartree): -419.178463
Internal energy at 298.15 K (Hartree): -419.169598
Enthalpy at 298.15 K (Hartree): -419.168654
Free energy at 298.15 K (Hartree): -419.212582
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1796.4327652001
Atomization energy at 298.15 K (kcal/mol): -1807.7561651051
Atomization enthalpy at 298.15 K (kcal/mol): -1818.425073123
Atomization free energy at 298.15 K (kcal/mol): -1667.971632756