Molecule SMILES: O=C1C2CN(C2)C11CC1
Rotational constants A, B, C (GHz): 2.57669, 1.90674, 1.44838
Dipole moment mu (Debye): 1.943
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 953.7374
Zero-point vibrational energy (Hartree): 0.149548
Internal energy at 0 K (Hartree): -401.915144
Internal energy at 298.15 K (Hartree): -401.908069
Enthalpy at 298.15 K (Hartree): -401.907125
Free energy at 298.15 K (Hartree): -401.946442
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1780.144514087
Atomization energy at 298.15 K (kcal/mol): -1791.7032298671
Atomization enthalpy at 298.15 K (kcal/mol): -1801.77914188
Atomization free energy at 298.15 K (kcal/mol): -1656.906766559