Molecule SMILES: CN1C2CC2(C)NC1=O
Rotational constants A, B, C (GHz): 2.92197, 1.4753, 1.13301
Dipole moment mu (Debye): 3.822
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1125.3394
Zero-point vibrational energy (Hartree): 0.159811
Internal energy at 0 K (Hartree): -419.247195
Internal energy at 298.15 K (Hartree): -419.238431
Enthalpy at 298.15 K (Hartree): -419.237487
Free energy at 298.15 K (Hartree): -419.280279
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1839.562713788
Atomization energy at 298.15 K (kcal/mol): -1850.949492102
Atomization enthalpy at 298.15 K (kcal/mol): -1861.61840012
Atomization free energy at 298.15 K (kcal/mol): -1710.4521095291