Molecule SMILES: OC12C3CC1N1CC2C31
Rotational constants A, B, C (GHz): 2.72528, 2.18952, 1.74754
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 849.9728
Zero-point vibrational energy (Hartree): 0.1502
Internal energy at 0 K (Hartree): -401.872084
Internal energy at 298.15 K (Hartree): -401.865722
Enthalpy at 298.15 K (Hartree): -401.864778
Free energy at 298.15 K (Hartree): -401.902289
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1753.123976547
Atomization energy at 298.15 K (kcal/mol): -1765.130106244
Atomization enthalpy at 298.15 K (kcal/mol): -1775.206018257
Atomization free energy at 298.15 K (kcal/mol): -1629.2003616821