Molecule SMILES: OCC12CC1C1NC1C2
Rotational constants A, B, C (GHz): 3.69902, 1.21258, 1.08347
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1163.574
Zero-point vibrational energy (Hartree): 0.172967
Internal energy at 0 K (Hartree): -403.111893
Internal energy at 298.15 K (Hartree): -403.103985
Enthalpy at 298.15 K (Hartree): -403.10304
Free energy at 298.15 K (Hartree): -403.14422
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1903.2636624141
Atomization energy at 298.15 K (kcal/mol): -1916.0767686851
Atomization enthalpy at 298.15 K (kcal/mol): -1927.338045199
Atomization free energy at 298.15 K (kcal/mol): -1767.3006598751