Molecule SMILES: C1CC2(CC2)NCC1=O
Rotational constants A, B, C (GHz): 3.5694, 1.20846, 1.03908
Dipole moment mu (Debye): 2.5326
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1190.7349
Zero-point vibrational energy (Hartree): 0.172727
Internal energy at 0 K (Hartree): -403.158926
Internal energy at 298.15 K (Hartree): -403.150823
Enthalpy at 298.15 K (Hartree): -403.149879
Free energy at 298.15 K (Hartree): -403.191597
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1932.7772932111
Atomization energy at 298.15 K (kcal/mol): -1945.4680352271
Atomization enthalpy at 298.15 K (kcal/mol): -1956.72993925
Atomization free energy at 298.15 K (kcal/mol): -1797.0301537681