Molecule SMILES: O=C1CC2CCCN2C1
Rotational constants A, B, C (GHz): 3.34755, 1.31403, 1.1487
Dipole moment mu (Debye): 2.8517
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1125.7701
Zero-point vibrational energy (Hartree): 0.173427
Internal energy at 0 K (Hartree): -403.180413
Internal energy at 298.15 K (Hartree): -403.172602
Enthalpy at 298.15 K (Hartree): -403.171657
Free energy at 298.15 K (Hartree): -403.213495
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1946.2605790941
Atomization energy at 298.15 K (kcal/mol): -1959.134553738
Atomization enthalpy at 298.15 K (kcal/mol): -1970.395830252
Atomization free energy at 298.15 K (kcal/mol): -1810.7713458501