Molecule SMILES: CC12C3COCC1CN23
Rotational constants A, B, C (GHz): 2.68655, 1.64423, 1.55116
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 991.6105
Zero-point vibrational energy (Hartree): 0.173084
Internal energy at 0 K (Hartree): -403.110145
Internal energy at 298.15 K (Hartree): -403.102551
Enthalpy at 298.15 K (Hartree): -403.101607
Free energy at 298.15 K (Hartree): -403.141729
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1902.1667766821
Atomization energy at 298.15 K (kcal/mol): -1915.176920779
Atomization enthalpy at 298.15 K (kcal/mol): -1926.438824802
Atomization free energy at 298.15 K (kcal/mol): -1765.737534956