Molecule SMILES: CC12COCC1N2
Rotational constants A, B, C (GHz): 4.80131, 2.64764, 2.1585
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 662.2511
Zero-point vibrational energy (Hartree): 0.138519
Internal energy at 0 K (Hartree): -325.760797
Internal energy at 298.15 K (Hartree): -325.754485
Enthalpy at 298.15 K (Hartree): -325.753541
Free energy at 298.15 K (Hartree): -325.790579
Heat capacity at 298.15 K (cal/mol K): 24.246
Atomization energy at 0 K (kcal/mol): -1490.9864843601
Atomization energy at 298.15 K (kcal/mol): -1501.245629001
Atomization enthalpy at 298.15 K (kcal/mol): -1510.136804022
Atomization free energy at 298.15 K (kcal/mol): -1385.051669998