Molecule SMILES: O=CC12NC1CC21CN1
Rotational constants A, B, C (GHz): 2.84529, 1.4623, 1.15312
Dipole moment mu (Debye): 1.1117
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1075.6682
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -417.937588
Internal energy at 298.15 K (Hartree): -417.929753
Enthalpy at 298.15 K (Hartree): -417.928809
Free energy at 298.15 K (Hartree): -417.969935
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1645.624154739
Atomization energy at 298.15 K (kcal/mol): -1655.816783426
Atomization enthalpy at 298.15 K (kcal/mol): -1665.299699434
Atomization free energy at 298.15 K (kcal/mol): -1529.422038119