Molecule SMILES: CC1=CC2NC2CCC1
Rotational constants A, B, C (GHz): 2.54157, 1.48068, 1.08234
Dipole moment mu (Debye): 1.5376
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1200.2403
Zero-point vibrational energy (Hartree): 0.196665
Internal energy at 0 K (Hartree): -367.204973
Internal energy at 298.15 K (Hartree): -367.196588
Enthalpy at 298.15 K (Hartree): -367.195644
Free energy at 298.15 K (Hartree): -367.237464
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -2098.005432983
Atomization energy at 298.15 K (kcal/mol): -2112.2969504581
Atomization enthalpy at 298.15 K (kcal/mol): -2124.744846491
Atomization free energy at 298.15 K (kcal/mol): -1949.03040382