Molecule SMILES: CC1NC11C2C3CC1N23
Rotational constants A, B, C (GHz): 3.55696, 1.34198, 1.28997
Dipole moment mu (Debye): 2.575
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1071.9468
Zero-point vibrational energy (Hartree): 0.160592
Internal energy at 0 K (Hartree): -381.981291
Internal energy at 298.15 K (Hartree): -381.97377
Enthalpy at 298.15 K (Hartree): -381.972825
Free energy at 298.15 K (Hartree): -382.013123
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1809.381413415
Atomization energy at 298.15 K (kcal/mol): -1821.5488129251
Atomization enthalpy at 298.15 K (kcal/mol): -1832.217093434
Atomization free energy at 298.15 K (kcal/mol): -1679.74119156