Molecule SMILES: C1NC11C2CC1C21CN1
Rotational constants A, B, C (GHz): 3.39443, 1.46826, 1.19699
Dipole moment mu (Debye): 0.8617
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1068.591
Zero-point vibrational energy (Hartree): 0.160898
Internal energy at 0 K (Hartree): -381.94752
Internal energy at 298.15 K (Hartree): -381.940182
Enthalpy at 298.15 K (Hartree): -381.939237
Free energy at 298.15 K (Hartree): -381.978952
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1788.189806976
Atomization energy at 298.15 K (kcal/mol): -1800.4720406331
Atomization enthalpy at 298.15 K (kcal/mol): -1811.140321142
Atomization free energy at 298.15 K (kcal/mol): -1658.298581521