Molecule SMILES: CCC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.2111, 1.57611, 1.30443
Dipole moment mu (Debye): 1.4465
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 995.3698
Zero-point vibrational energy (Hartree): 0.16712
Internal energy at 0 K (Hartree): -327.909466
Internal energy at 298.15 K (Hartree): -327.901987
Enthalpy at 298.15 K (Hartree): -327.901042
Free energy at 298.15 K (Hartree): -327.941233
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1816.7628017821
Atomization energy at 298.15 K (kcal/mol): -1828.9565566701
Atomization enthalpy at 298.15 K (kcal/mol): -1839.625464688
Atomization free energy at 298.15 K (kcal/mol): -1689.8315362801