Molecule SMILES: CC1OCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.42978, 1.742, 1.20999
Dipole moment mu (Debye): 3.0987
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1054.3227
Zero-point vibrational energy (Hartree): 0.148307
Internal energy at 0 K (Hartree): -439.079092
Internal energy at 298.15 K (Hartree): -439.071073
Enthalpy at 298.15 K (Hartree): -439.070129
Free energy at 298.15 K (Hartree): -439.111894
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1746.347506856
Atomization energy at 298.15 K (kcal/mol): -1757.3132266311
Atomization enthalpy at 298.15 K (kcal/mol): -1767.389138644
Atomization free energy at 298.15 K (kcal/mol): -1623.7975091921