Molecule SMILES: OC1CC11C2C3C1CN23
Rotational constants A, B, C (GHz): 3.82591, 1.38251, 1.23393
Dipole moment mu (Debye): 2.6758
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1040.1714
Zero-point vibrational energy (Hartree): 0.148127
Internal energy at 0 K (Hartree): -401.847704
Internal energy at 298.15 K (Hartree): -401.840391
Enthalpy at 298.15 K (Hartree): -401.839447
Free energy at 298.15 K (Hartree): -401.879223
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1737.8253071271
Atomization energy at 298.15 K (kcal/mol): -1749.2346757651
Atomization enthalpy at 298.15 K (kcal/mol): -1759.310587778
Atomization free energy at 298.15 K (kcal/mol): -1614.7262390881