Molecule SMILES: CC1(CCOC1)NC=O
Rotational constants A, B, C (GHz): 2.70946, 1.29076, 1.15524
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1160.9843
Zero-point vibrational energy (Hartree): 0.171282
Internal energy at 0 K (Hartree): -440.316796
Internal energy at 298.15 K (Hartree): -440.307598
Enthalpy at 298.15 K (Hartree): -440.306653
Free energy at 298.15 K (Hartree): -440.351201
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1895.1662862781
Atomization energy at 298.15 K (kcal/mol): -1907.16927843
Atomization enthalpy at 298.15 K (kcal/mol): -1918.430554944
Atomization free energy at 298.15 K (kcal/mol): -1760.251223769