Molecule SMILES: O=CC1NC11CN2CC12
Rotational constants A, B, C (GHz): 3.53094, 1.08856, 1.0112
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1202.9803
Zero-point vibrational energy (Hartree): 0.135655
Internal energy at 0 K (Hartree): -417.932903
Internal energy at 298.15 K (Hartree): -417.925088
Enthalpy at 298.15 K (Hartree): -417.924144
Free energy at 298.15 K (Hartree): -417.965656
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1642.6842750741
Atomization energy at 298.15 K (kcal/mol): -1652.8894539411
Atomization enthalpy at 298.15 K (kcal/mol): -1662.372369949
Atomization free energy at 298.15 K (kcal/mol): -1526.736927108