Molecule SMILES: CCC1NC1C(N)=O
Rotational constants A, B, C (GHz): 4.12181, 1.22531, 1.10063
Dipole moment mu (Debye): 4.5759
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1140.4135
Zero-point vibrational energy (Hartree): 0.153357
Internal energy at 0 K (Hartree): -381.132398
Internal energy at 298.15 K (Hartree): -381.123262
Enthalpy at 298.15 K (Hartree): -381.122318
Free energy at 298.15 K (Hartree): -381.166755
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1671.3746140631
Atomization energy at 298.15 K (kcal/mol): -1681.6387787761
Atomization enthalpy at 298.15 K (kcal/mol): -1691.715318298
Atomization free energy at 298.15 K (kcal/mol): -1552.1899471661