Molecule SMILES: O=C1NC2CCC=CC12
Rotational constants A, B, C (GHz): 2.89185, 1.55337, 1.24695
Dipole moment mu (Debye): 3.7458
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1038.5621
Zero-point vibrational energy (Hartree): 0.150526
Internal energy at 0 K (Hartree): -401.991263
Internal energy at 298.15 K (Hartree): -401.983856
Enthalpy at 298.15 K (Hartree): -401.982912
Free energy at 298.15 K (Hartree): -402.0232
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1827.909871658
Atomization energy at 298.15 K (kcal/mol): -1839.2602544501
Atomization enthalpy at 298.15 K (kcal/mol): -1849.336166463
Atomization free energy at 298.15 K (kcal/mol): -1705.073102381