Molecule SMILES: CC12CC1N(CC2)C=O
Rotational constants A, B, C (GHz): 3.73037, 1.10008, 0.99511
Dipole moment mu (Debye): 4.242
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1257.1947
Zero-point vibrational energy (Hartree): 0.171932
Internal energy at 0 K (Hartree): -403.177546
Internal energy at 298.15 K (Hartree): -403.169005
Enthalpy at 298.15 K (Hartree): -403.168061
Free energy at 298.15 K (Hartree): -403.210883
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1944.461510791
Atomization energy at 298.15 K (kcal/mol): -1956.8774038651
Atomization enthalpy at 298.15 K (kcal/mol): -1968.139307888
Atomization free energy at 298.15 K (kcal/mol): -1809.1322923421