Molecule SMILES: CCC12NC3CC1OC23
Rotational constants A, B, C (GHz): 2.99858, 1.50458, 1.36116
Dipole moment mu (Debye): 1.2228
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1049.3579
Zero-point vibrational energy (Hartree): 0.172763
Internal energy at 0 K (Hartree): -403.095198
Internal energy at 298.15 K (Hartree): -403.087656
Enthalpy at 298.15 K (Hartree): -403.086712
Free energy at 298.15 K (Hartree): -403.127185
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1892.787399659
Atomization energy at 298.15 K (kcal/mol): -1905.830174224
Atomization enthalpy at 298.15 K (kcal/mol): -1917.092078247
Atomization free energy at 298.15 K (kcal/mol): -1756.61104406