Molecule SMILES: CCc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.2452, 1.85325, 1.28844
Dipole moment mu (Debye): 1.4262
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 949.8089
Zero-point vibrational energy (Hartree): 0.132602
Internal energy at 0 K (Hartree): -376.11488
Internal energy at 298.15 K (Hartree): -376.106868
Enthalpy at 298.15 K (Hartree): -376.105924
Free energy at 298.15 K (Hartree): -376.147632
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1499.849421476
Atomization energy at 298.15 K (kcal/mol): -1509.041173308
Atomization enthalpy at 298.15 K (kcal/mol): -1517.93172082
Atomization free energy at 298.15 K (kcal/mol): -1392.66837424