Molecule SMILES: OC1CC2CN2C11CC1
Rotational constants A, B, C (GHz): 2.36446, 1.78114, 1.42865
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1014.5362
Zero-point vibrational energy (Hartree): 0.172183
Internal energy at 0 K (Hartree): -403.113121
Internal energy at 298.15 K (Hartree): -403.105246
Enthalpy at 298.15 K (Hartree): -403.104302
Free energy at 298.15 K (Hartree): -403.144996
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1904.034243466
Atomization energy at 298.15 K (kcal/mol): -1916.8680575341
Atomization enthalpy at 298.15 K (kcal/mol): -1928.129961557
Atomization free energy at 298.15 K (kcal/mol): -1767.7876068591