Molecule SMILES: CC1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.64703, 1.50193, 1.19381
Dipole moment mu (Debye): 4.1299
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 994.7511
Zero-point vibrational energy (Hartree): 0.143511
Internal energy at 0 K (Hartree): -401.031409
Internal energy at 298.15 K (Hartree): -401.023749
Enthalpy at 298.15 K (Hartree): -401.022805
Free energy at 298.15 K (Hartree): -401.063509
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1620.2740461571
Atomization energy at 298.15 K (kcal/mol): -1630.57586141
Atomization enthalpy at 298.15 K (kcal/mol): -1640.059404927
Atomization free energy at 298.15 K (kcal/mol): -1506.41065558