Molecule SMILES: OC12CC3C1N3C21CC1
Rotational constants A, B, C (GHz): 2.59477, 1.90673, 1.50136
Dipole moment mu (Debye): 0.9268
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 941.0008
Zero-point vibrational energy (Hartree): 0.147743
Internal energy at 0 K (Hartree): -401.861302
Internal energy at 298.15 K (Hartree): -401.854
Enthalpy at 298.15 K (Hartree): -401.853056
Free energy at 298.15 K (Hartree): -401.892495
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1746.3581745091
Atomization energy at 298.15 K (kcal/mol): -1757.7744457461
Atomization enthalpy at 298.15 K (kcal/mol): -1767.850357759
Atomization free energy at 298.15 K (kcal/mol): -1623.054538536