Molecule SMILES: CC12CN1CC2NC=O
Rotational constants A, B, C (GHz): 3.0991, 1.08228, 0.96248
Dipole moment mu (Debye): 3.4236
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1283.7328
Zero-point vibrational energy (Hartree): 0.159351
Internal energy at 0 K (Hartree): -419.191392
Internal energy at 298.15 K (Hartree): -419.182498
Enthalpy at 298.15 K (Hartree): -419.181554
Free energy at 298.15 K (Hartree): -419.225696
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1804.545829061
Atomization energy at 298.15 K (kcal/mol): -1815.8510312051
Atomization enthalpy at 298.15 K (kcal/mol): -1826.519939223
Atomization free energy at 298.15 K (kcal/mol): -1676.2007857821