Molecule SMILES: O=C1CN2CC2CN1
Rotational constants A, B, C (GHz): 4.27883, 1.86604, 1.41668
Dipole moment mu (Debye): 4.3118
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 858.8032
Zero-point vibrational energy (Hartree): 0.133246
Internal energy at 0 K (Hartree): -379.926024
Internal energy at 298.15 K (Hartree): -379.919328
Enthalpy at 298.15 K (Hartree): -379.918384
Free energy at 298.15 K (Hartree): -379.956881
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1542.215691611
Atomization energy at 298.15 K (kcal/mol): -1552.2338727961
Atomization enthalpy at 298.15 K (kcal/mol): -1561.124420308
Atomization free energy at 298.15 K (kcal/mol): -1434.205704986