Molecule SMILES: CCNC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.55132, 1.15869, 0.87591
Dipole moment mu (Debye): 4.8451
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1361.2296
Zero-point vibrational energy (Hartree): 0.169812
Internal energy at 0 K (Hartree): -440.305239
Internal energy at 298.15 K (Hartree): -440.295574
Enthalpy at 298.15 K (Hartree): -440.29463
Free energy at 298.15 K (Hartree): -440.340168
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1887.914164765
Atomization energy at 298.15 K (kcal/mol): -1899.624110214
Atomization enthalpy at 298.15 K (kcal/mol): -1910.886014237
Atomization free energy at 298.15 K (kcal/mol): -1753.327916972