Molecule SMILES: C1NC11COC2CCC12
Rotational constants A, B, C (GHz): 2.98174, 1.54781, 1.23736
Dipole moment mu (Debye): 2.6044
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1064.901
Zero-point vibrational energy (Hartree): 0.173294
Internal energy at 0 K (Hartree): -403.112251
Internal energy at 298.15 K (Hartree): -403.104678
Enthalpy at 298.15 K (Hartree): -403.103734
Free energy at 298.15 K (Hartree): -403.144526
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1903.488310636
Atomization energy at 298.15 K (kcal/mol): -1916.511632422
Atomization enthalpy at 298.15 K (kcal/mol): -1927.773536445
Atomization free energy at 298.15 K (kcal/mol): -1767.492677629