Molecule SMILES: CC1CC1C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.45258, 1.01142, 0.91289
Dipole moment mu (Debye): 3.8345
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1342.9312
Zero-point vibrational energy (Hartree): 0.171051
Internal energy at 0 K (Hartree): -403.160195
Internal energy at 298.15 K (Hartree): -403.151274
Enthalpy at 298.15 K (Hartree): -403.150329
Free energy at 298.15 K (Hartree): -403.194344
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1933.5736021321
Atomization energy at 298.15 K (kcal/mol): -1945.7510417861
Atomization enthalpy at 298.15 K (kcal/mol): -1957.0123183
Atomization free energy at 298.15 K (kcal/mol): -1798.7539209911