Molecule SMILES: CC1(C)C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.38243, 1.61834, 1.34363
Dipole moment mu (Debye): 3.4929
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1073.6225
Zero-point vibrational energy (Hartree): 0.170733
Internal energy at 0 K (Hartree): -403.147632
Internal energy at 298.15 K (Hartree): -403.138834
Enthalpy at 298.15 K (Hartree): -403.13789
Free energy at 298.15 K (Hartree): -403.180789
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1925.6902065651
Atomization energy at 298.15 K (kcal/mol): -1937.944829826
Atomization enthalpy at 298.15 K (kcal/mol): -1949.206733849
Atomization free energy at 298.15 K (kcal/mol): -1790.2480364961