Molecule SMILES: O=C1C2CC2N2CC12
Rotational constants A, B, C (GHz): 3.21202, 2.58552, 1.74058
Dipole moment mu (Debye): 2.4588
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 754.4461
Zero-point vibrational energy (Hartree): 0.120551
Internal energy at 0 K (Hartree): -362.632573
Internal energy at 298.15 K (Hartree): -362.626512
Enthalpy at 298.15 K (Hartree): -362.625568
Free energy at 298.15 K (Hartree): -362.662585
Heat capacity at 298.15 K (cal/mol K): 24.336
Atomization energy at 0 K (kcal/mol): -1507.01933931
Atomization energy at 298.15 K (kcal/mol): -1516.5480634751
Atomization enthalpy at 298.15 K (kcal/mol): -1524.845614982
Atomization free energy at 298.15 K (kcal/mol): -1405.472695385