Molecule SMILES: Cn1c(ccn1)N2CC2
Rotational constants A, B, C (GHz): 3.08078, 1.46308, 1.05627
Dipole moment mu (Debye): 3.0611
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1133.8976
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -398.116072
Internal energy at 298.15 K (Hartree): -398.107829
Enthalpy at 298.15 K (Hartree): -398.106884
Free energy at 298.15 K (Hartree): -398.149496
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1745.3535326
Atomization energy at 298.15 K (kcal/mol): -1756.178690359
Atomization enthalpy at 298.15 K (kcal/mol): -1766.253974863
Atomization free energy at 298.15 K (kcal/mol): -1623.08967904