Molecule SMILES: CCC1CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.3097, 1.35079, 0.90915
Dipole moment mu (Debye): 4.9474
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1296.4508
Zero-point vibrational energy (Hartree): 0.158911
Internal energy at 0 K (Hartree): -419.237578
Internal energy at 298.15 K (Hartree): -419.228359
Enthalpy at 298.15 K (Hartree): -419.227415
Free energy at 298.15 K (Hartree): -419.272058
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1833.527959735
Atomization energy at 298.15 K (kcal/mol): -1844.6292214541
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2981294721
Atomization free energy at 298.15 K (kcal/mol): -1705.2933580401