Molecule SMILES: OCC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.88915, 1.44131, 1.1601
Dipole moment mu (Debye): 2.2505
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1107.5551
Zero-point vibrational energy (Hartree): 0.173314
Internal energy at 0 K (Hartree): -403.107515
Internal energy at 298.15 K (Hartree): -403.099605
Enthalpy at 298.15 K (Hartree): -403.098661
Free energy at 298.15 K (Hartree): -403.140035
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1900.516428012
Atomization energy at 298.15 K (kcal/mol): -1913.328279265
Atomization enthalpy at 298.15 K (kcal/mol): -1924.590183288
Atomization free energy at 298.15 K (kcal/mol): -1764.6745347101