Molecule SMILES: CCC1=CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.75485, 1.24953, 1.13912
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1165.0624
Zero-point vibrational energy (Hartree): 0.172854
Internal energy at 0 K (Hartree): -365.978925
Internal energy at 298.15 K (Hartree): -365.971199
Enthalpy at 298.15 K (Hartree): -365.970254
Free energy at 298.15 K (Hartree): -366.011336
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1956.5008984651
Atomization energy at 298.15 K (kcal/mol): -1969.4288388831
Atomization enthalpy at 298.15 K (kcal/mol): -1980.690115397
Atomization free energy at 298.15 K (kcal/mol): -1820.846630354