Molecule SMILES: OC1C2CC2NCC1=O
Rotational constants A, B, C (GHz): 2.44364, 1.74322, 1.22549
Dipole moment mu (Debye): 2.5261
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1031.2057
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -439.07958
Internal energy at 298.15 K (Hartree): -439.071782
Enthalpy at 298.15 K (Hartree): -439.070838
Free energy at 298.15 K (Hartree): -439.111795
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1746.6537312481
Atomization energy at 298.15 K (kcal/mol): -1757.758130512
Atomization enthalpy at 298.15 K (kcal/mol): -1767.834042525
Atomization free energy at 298.15 K (kcal/mol): -1623.735385801