Molecule SMILES: CN1C(CO)CC1=O
Rotational constants A, B, C (GHz): 3.6215, 1.50501, 1.14548
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1028.9426
Zero-point vibrational energy (Hartree): 0.141314
Internal energy at 0 K (Hartree): -401.016758
Internal energy at 298.15 K (Hartree): -401.008002
Enthalpy at 298.15 K (Hartree): -401.007058
Free energy at 298.15 K (Hartree): -401.050454
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1611.080411798
Atomization energy at 298.15 K (kcal/mol): -1620.694477187
Atomization enthalpy at 298.15 K (kcal/mol): -1630.178020704
Atomization free energy at 298.15 K (kcal/mol): -1498.218525585