Molecule SMILES: CC1(CC2NC12)NC=O
Rotational constants A, B, C (GHz): 3.48509, 1.17997, 1.1206
Dipole moment mu (Debye): 4.4961
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1153.6506
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -419.185111
Internal energy at 298.15 K (Hartree): -419.176422
Enthalpy at 298.15 K (Hartree): -419.175478
Free energy at 298.15 K (Hartree): -419.218352
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1800.604445032
Atomization energy at 298.15 K (kcal/mol): -1812.0382865211
Atomization enthalpy at 298.15 K (kcal/mol): -1822.707194539
Atomization free energy at 298.15 K (kcal/mol): -1671.592359686