Molecule SMILES: OCC12CN1C(=O)NC2
Rotational constants A, B, C (GHz): 2.97852, 1.28492, 1.23913
Dipole moment mu (Debye): 3.8736
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1078.2421
Zero-point vibrational energy (Hartree): 0.137564
Internal energy at 0 K (Hartree): -455.158101
Internal energy at 298.15 K (Hartree): -455.150039
Enthalpy at 298.15 K (Hartree): -455.149095
Free energy at 298.15 K (Hartree): -455.190962
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1647.322194093
Atomization energy at 298.15 K (kcal/mol): -1657.371750728
Atomization enthalpy at 298.15 K (kcal/mol): -1666.854666736
Atomization free energy at 298.15 K (kcal/mol): -1531.1865934271