Molecule SMILES: O=C1CC23CC(C2)C3N1
Rotational constants A, B, C (GHz): 4.11839, 1.38316, 1.26396
Dipole moment mu (Debye): 3.3496
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1018.2985
Zero-point vibrational energy (Hartree): 0.150894
Internal energy at 0 K (Hartree): -401.924704
Internal energy at 298.15 K (Hartree): -401.918094
Enthalpy at 298.15 K (Hartree): -401.91715
Free energy at 298.15 K (Hartree): -401.955477
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1786.1435001271
Atomization energy at 298.15 K (kcal/mol): -1797.994007592
Atomization enthalpy at 298.15 K (kcal/mol): -1808.069919605
Atomization free energy at 298.15 K (kcal/mol): -1662.5763103741