Molecule SMILES: C1C2COC3C4CC23N14
Rotational constants A, B, C (GHz): 2.62475, 1.82123, 1.28974
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1004.0318
Zero-point vibrational energy (Hartree): 0.14981
Internal energy at 0 K (Hartree): -401.926136
Internal energy at 298.15 K (Hartree): -401.918735
Enthalpy at 298.15 K (Hartree): -401.91779
Free energy at 298.15 K (Hartree): -401.95798
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1787.0420930151
Atomization energy at 298.15 K (kcal/mol): -1798.3962408611
Atomization enthalpy at 298.15 K (kcal/mol): -1808.471525365
Atomization free energy at 298.15 K (kcal/mol): -1664.1469654011