Molecule SMILES: N=C1CCN2CC(C2)O1
Rotational constants A, B, C (GHz): 2.81833, 1.69195, 1.32799
Dipole moment mu (Debye): 2.1189
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1003.2608
Zero-point vibrational energy (Hartree): 0.162403
Internal energy at 0 K (Hartree): -419.182179
Internal energy at 298.15 K (Hartree): -419.174945
Enthalpy at 298.15 K (Hartree): -419.174
Free energy at 298.15 K (Hartree): -419.213714
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1798.764588644
Atomization energy at 298.15 K (kcal/mol): -1811.111455728
Atomization enthalpy at 298.15 K (kcal/mol): -1821.779736237
Atomization free energy at 298.15 K (kcal/mol): -1668.681972944