Molecule SMILES: C1CNC1=O
Rotational constants A, B, C (GHz): 12.23436, 4.97895, 3.70561
Dipole moment mu (Debye): 3.6671
Isotropic polarizability alpha (Bohr^3): 39.73
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 355.0934
Zero-point vibrational energy (Hartree): 0.080442
Internal energy at 0 K (Hartree): -247.225618
Internal energy at 298.15 K (Hartree): -247.220897
Enthalpy at 298.15 K (Hartree): -247.219953
Free energy at 298.15 K (Hartree): -247.253218
Heat capacity at 298.15 K (cal/mol K): 16.1
Atomization energy at 0 K (kcal/mol): -963.538186973
Atomization energy at 298.15 K (kcal/mol): -969.463126951
Atomization enthalpy at 298.15 K (kcal/mol): -974.79758096
Atomization free energy at 298.15 K (kcal/mol): -901.230308327