Molecule SMILES: O=C1CN2C(C3CC3)C12
Rotational constants A, B, C (GHz): 3.48761, 1.10055, 1.03283
Dipole moment mu (Debye): 2.6075
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1219.3956
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -401.899576
Internal energy at 298.15 K (Hartree): -401.891747
Enthalpy at 298.15 K (Hartree): -401.890802
Free energy at 298.15 K (Hartree): -401.932549
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1770.375453975
Atomization energy at 298.15 K (kcal/mol): -1781.461027969
Atomization enthalpy at 298.15 K (kcal/mol): -1791.536312473
Atomization free energy at 298.15 K (kcal/mol): -1648.188784022