Molecule SMILES: C1CC1OC(=O)N
Rotational constants A, B, C (GHz): 6.82639, 1.6499, 1.46856
Dipole moment mu (Debye): 2.3559
Isotropic polarizability alpha (Bohr^3): 54.31
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 828.8
Zero-point vibrational energy (Hartree): 0.113187
Internal energy at 0 K (Hartree): -361.740252
Internal energy at 298.15 K (Hartree): -361.733043
Enthalpy at 298.15 K (Hartree): -361.732099
Free energy at 298.15 K (Hartree): -361.772159
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1341.761079106
Atomization energy at 298.15 K (kcal/mol): -1349.679615177
Atomization enthalpy at 298.15 K (kcal/mol): -1357.384798188
Atomization free energy at 298.15 K (kcal/mol): -1250.274659469