Molecule SMILES: CCC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.43451, 1.41502, 1.06509
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1219.7506
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -383.195215
Internal energy at 298.15 K (Hartree): -383.186545
Enthalpy at 298.15 K (Hartree): -383.185601
Free energy at 298.15 K (Hartree): -383.228552
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1943.2780288171
Atomization energy at 298.15 K (kcal/mol): -1956.5015259741
Atomization enthalpy at 298.15 K (kcal/mol): -1968.356426002
Atomization free energy at 298.15 K (kcal/mol): -1801.211246235