Molecule SMILES: CC1(COCCN1)C=O
Rotational constants A, B, C (GHz): 2.36099, 1.44654, 1.28887
Dipole moment mu (Debye): 3.5402
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1107.5252
Zero-point vibrational energy (Hartree): 0.170833
Internal energy at 0 K (Hartree): -440.288326
Internal energy at 298.15 K (Hartree): -440.279451
Enthalpy at 298.15 K (Hartree): -440.278506
Free energy at 298.15 K (Hartree): -440.321702
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1877.3011050481
Atomization energy at 298.15 K (kcal/mol): -1889.506782607
Atomization enthalpy at 298.15 K (kcal/mol): -1900.768059121
Atomization free energy at 298.15 K (kcal/mol): -1741.7403357781