Molecule SMILES: CCC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.23723, 1.38899, 1.25901
Dipole moment mu (Debye): 1.5359
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1094.4647
Zero-point vibrational energy (Hartree): 0.172395
Internal energy at 0 K (Hartree): -403.085142
Internal energy at 298.15 K (Hartree): -403.077447
Enthalpy at 298.15 K (Hartree): -403.076503
Free energy at 298.15 K (Hartree): -403.117309
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1886.4771691551
Atomization energy at 298.15 K (kcal/mol): -1899.4239348431
Atomization enthalpy at 298.15 K (kcal/mol): -1910.685838866
Atomization free energy at 298.15 K (kcal/mol): -1750.413765176