Molecule SMILES: CN1C2CC(C=O)C12C
Rotational constants A, B, C (GHz): 2.05583, 1.56361, 1.46069
Dipole moment mu (Debye): 2.6376
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1076.6519
Zero-point vibrational energy (Hartree): 0.168644
Internal energy at 0 K (Hartree): -403.112857
Internal energy at 298.15 K (Hartree): -403.103565
Enthalpy at 298.15 K (Hartree): -403.102621
Free energy at 298.15 K (Hartree): -403.146846
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1903.8685810901
Atomization energy at 298.15 K (kcal/mol): -1915.8132149051
Atomization enthalpy at 298.15 K (kcal/mol): -1927.075118928
Atomization free energy at 298.15 K (kcal/mol): -1768.948498509