Molecule SMILES: c1nc([nH]n1)C2CCC2
Rotational constants A, B, C (GHz): 4.93927, 0.99361, 0.95179
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1275.3594
Zero-point vibrational energy (Hartree): 0.151387
Internal energy at 0 K (Hartree): -398.148517
Internal energy at 298.15 K (Hartree): -398.14092
Enthalpy at 298.15 K (Hartree): -398.139976
Free energy at 298.15 K (Hartree): -398.182037
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1765.7130621051
Atomization energy at 298.15 K (kcal/mol): -1776.9435906781
Atomization enthalpy at 298.15 K (kcal/mol): -1787.019502691
Atomization free energy at 298.15 K (kcal/mol): -1643.509449409