Molecule SMILES: O=C1C2CC2CC2NC12
Rotational constants A, B, C (GHz): 2.28993, 1.97468, 1.35914
Dipole moment mu (Debye): 3.4878
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 983.4161
Zero-point vibrational energy (Hartree): 0.15079
Internal energy at 0 K (Hartree): -401.94439
Internal energy at 298.15 K (Hartree): -401.937325
Enthalpy at 298.15 K (Hartree): -401.936381
Free energy at 298.15 K (Hartree): -401.975669
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1798.4966423011
Atomization energy at 298.15 K (kcal/mol): -1810.061633171
Atomization enthalpy at 298.15 K (kcal/mol): -1820.137545184
Atomization free energy at 298.15 K (kcal/mol): -1675.246972102