Molecule SMILES: CNC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.73707, 1.06442, 0.93391
Dipole moment mu (Debye): 3.3645
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1319.9318
Zero-point vibrational energy (Hartree): 0.171134
Internal energy at 0 K (Hartree): -403.149236
Internal energy at 298.15 K (Hartree): -403.140004
Enthalpy at 298.15 K (Hartree): -403.13906
Free energy at 298.15 K (Hartree): -403.184826
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1926.696731001
Atomization energy at 298.15 K (kcal/mol): -1938.679015356
Atomization enthalpy at 298.15 K (kcal/mol): -1949.940919379
Atomization free energy at 298.15 K (kcal/mol): -1792.781290329