Molecule SMILES: O=C1CNC2CCC1C2
Rotational constants A, B, C (GHz): 2.57712, 1.71713, 1.40663
Dipole moment mu (Debye): 3.463
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1003.1645
Zero-point vibrational energy (Hartree): 0.174991
Internal energy at 0 K (Hartree): -403.18124
Internal energy at 298.15 K (Hartree): -403.17387
Enthalpy at 298.15 K (Hartree): -403.172926
Free energy at 298.15 K (Hartree): -403.212965
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1946.779529037
Atomization energy at 298.15 K (kcal/mol): -1959.9302351501
Atomization enthalpy at 298.15 K (kcal/mol): -1971.192139173
Atomization free energy at 298.15 K (kcal/mol): -1810.43876608