Molecule SMILES: CC12OC3(C)C4C1N4C23
Rotational constants A, B, C (GHz): 2.95553, 1.90683, 1.45923
Dipole moment mu (Debye): 0.5561
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 947.1064
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -401.869117
Internal energy at 298.15 K (Hartree): -401.861685
Enthalpy at 298.15 K (Hartree): -401.860741
Free energy at 298.15 K (Hartree): -401.900439
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1751.2621573441
Atomization energy at 298.15 K (kcal/mol): -1762.5968524111
Atomization enthalpy at 298.15 K (kcal/mol): -1772.672764424
Atomization free energy at 298.15 K (kcal/mol): -1628.039470032