Molecule SMILES: CC1NC(=O)C(C)=C1N
Rotational constants A, B, C (GHz): 2.16998, 1.65436, 1.01501
Dipole moment mu (Debye): 5.5456
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1192.7094
Zero-point vibrational energy (Hartree): 0.159401
Internal energy at 0 K (Hartree): -419.276053
Internal energy at 298.15 K (Hartree): -419.266481
Enthalpy at 298.15 K (Hartree): -419.265537
Free energy at 298.15 K (Hartree): -419.310031
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -1857.67136851
Atomization energy at 298.15 K (kcal/mol): -1868.551119552
Atomization enthalpy at 298.15 K (kcal/mol): -1879.22002757
Atomization free energy at 298.15 K (kcal/mol): -1729.121757297