Molecule SMILES: CC1OC1C1NCC1=O
Rotational constants A, B, C (GHz): 3.18451, 1.07494, 0.88028
Dipole moment mu (Debye): 4.0216
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1328.754
Zero-point vibrational energy (Hartree): 0.14595
Internal energy at 0 K (Hartree): -439.05193
Internal energy at 298.15 K (Hartree): -439.043003
Enthalpy at 298.15 K (Hartree): -439.042059
Free energy at 298.15 K (Hartree): -439.086645
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1729.3031073981
Atomization energy at 298.15 K (kcal/mol): -1739.699049001
Atomization enthalpy at 298.15 K (kcal/mol): -1749.774961014
Atomization free energy at 298.15 K (kcal/mol): -1607.9535344511