Molecule SMILES: CCC12C3C4N1C2C34O
Rotational constants A, B, C (GHz): 4.37899, 1.14923, 1.13753
Dipole moment mu (Debye): 0.7493
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1149.8892
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -401.823816
Internal energy at 298.15 K (Hartree): -401.815768
Enthalpy at 298.15 K (Hartree): -401.814824
Free energy at 298.15 K (Hartree): -401.856255
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1722.8353721351
Atomization energy at 298.15 K (kcal/mol): -1733.7835216581
Atomization enthalpy at 298.15 K (kcal/mol): -1743.859433671
Atomization free energy at 298.15 K (kcal/mol): -1600.313612376