Molecule SMILES: OC12COCC11CC2N1
Rotational constants A, B, C (GHz): 2.64111, 1.93244, 1.59438
Dipole moment mu (Debye): 1.5702
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 905.7084
Zero-point vibrational energy (Hartree): 0.149518
Internal energy at 0 K (Hartree): -438.985912
Internal energy at 298.15 K (Hartree): -438.978813
Enthalpy at 298.15 K (Hartree): -438.977868
Free energy at 298.15 K (Hartree): -439.017102
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1687.8762182361
Atomization energy at 298.15 K (kcal/mol): -1699.419246291
Atomization enthalpy at 298.15 K (kcal/mol): -1709.494530795
Atomization free energy at 298.15 K (kcal/mol): -1564.3146760641