Molecule SMILES: O=CC1CCC2CN2C1
Rotational constants A, B, C (GHz): 3.55144, 1.10054, 0.93783
Dipole moment mu (Debye): 3.0034
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1269.0459
Zero-point vibrational energy (Hartree): 0.172282
Internal energy at 0 K (Hartree): -403.137471
Internal energy at 298.15 K (Hartree): -403.12921
Enthalpy at 298.15 K (Hartree): -403.128265
Free energy at 298.15 K (Hartree): -403.171029
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1919.3140876161
Atomization energy at 298.15 K (kcal/mol): -1931.9056832101
Atomization enthalpy at 298.15 K (kcal/mol): -1943.166959724
Atomization free energy at 298.15 K (kcal/mol): -1784.1235486561