Molecule SMILES: CCNC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.48752, 1.13021, 1.02838
Dipole moment mu (Debye): 4.2931
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1306.0947
Zero-point vibrational energy (Hartree): 0.169753
Internal energy at 0 K (Hartree): -440.302546
Internal energy at 298.15 K (Hartree): -440.292786
Enthalpy at 298.15 K (Hartree): -440.291841
Free energy at 298.15 K (Hartree): -440.337508
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1886.2242830281
Atomization energy at 298.15 K (kcal/mol): -1897.874615122
Atomization enthalpy at 298.15 K (kcal/mol): -1909.135891636
Atomization free energy at 298.15 K (kcal/mol): -1751.6587430321