Molecule SMILES: O=C1NC2CC1C21CN1
Rotational constants A, B, C (GHz): 2.98961, 1.58163, 1.37441
Dipole moment mu (Debye): 4.802
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 978.0438
Zero-point vibrational energy (Hartree): 0.138415
Internal energy at 0 K (Hartree): -417.980777
Internal energy at 298.15 K (Hartree): -417.973797
Enthalpy at 298.15 K (Hartree): -417.972853
Free energy at 298.15 K (Hartree): -418.011959
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1672.72564094
Atomization energy at 298.15 K (kcal/mol): -1683.454789822
Atomization enthalpy at 298.15 K (kcal/mol): -1692.93770583
Atomization free energy at 298.15 K (kcal/mol): -1555.792476335