Molecule SMILES: CC1C(=O)CN2CC12C
Rotational constants A, B, C (GHz): 2.43485, 1.63911, 1.19193
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1103.951
Zero-point vibrational energy (Hartree): 0.170058
Internal energy at 0 K (Hartree): -403.161627
Internal energy at 298.15 K (Hartree): -403.152809
Enthalpy at 298.15 K (Hartree): -403.151864
Free energy at 298.15 K (Hartree): -403.194804
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1934.4721950201
Atomization energy at 298.15 K (kcal/mol): -1946.714268101
Atomization enthalpy at 298.15 K (kcal/mol): -1957.975544615
Atomization free energy at 298.15 K (kcal/mol): -1799.042575131