Molecule SMILES: CCC1=CC2NC2(C)C1
Rotational constants A, B, C (GHz): 3.42507, 1.06114, 0.91317
Dipole moment mu (Debye): 1.456
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1389.0983
Zero-point vibrational energy (Hartree): 0.194459
Internal energy at 0 K (Hartree): -367.211178
Internal energy at 298.15 K (Hartree): -367.202054
Enthalpy at 298.15 K (Hartree): -367.20111
Free energy at 298.15 K (Hartree): -367.244941
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -2101.8991263281
Atomization energy at 298.15 K (kcal/mol): -2115.726914652
Atomization enthalpy at 298.15 K (kcal/mol): -2128.174810685
Atomization free energy at 298.15 K (kcal/mol): -1953.722288613