Molecule SMILES: CN1C2CC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.59217, 1.57024, 1.28209
Dipole moment mu (Debye): 3.2202
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1075.1282
Zero-point vibrational energy (Hartree): 0.172286
Internal energy at 0 K (Hartree): -403.146319
Internal energy at 298.15 K (Hartree): -403.138274
Enthalpy at 298.15 K (Hartree): -403.13733
Free energy at 298.15 K (Hartree): -403.178778
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1924.866287248
Atomization energy at 298.15 K (kcal/mol): -1937.5934247861
Atomization enthalpy at 298.15 K (kcal/mol): -1948.855328809
Atomization free energy at 298.15 K (kcal/mol): -1788.9861158971