Molecule SMILES: CC1=CCC2NC12C
Rotational constants A, B, C (GHz): 2.67959, 2.42338, 1.527
Dipole moment mu (Debye): 1.5975
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 902.8402
Zero-point vibrational energy (Hartree): 0.165946
Internal energy at 0 K (Hartree): -327.923378
Internal energy at 298.15 K (Hartree): -327.915582
Enthalpy at 298.15 K (Hartree): -327.914638
Free energy at 298.15 K (Hartree): -327.954841
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1825.4927069901
Atomization energy at 298.15 K (kcal/mol): -1837.487541525
Atomization enthalpy at 298.15 K (kcal/mol): -1848.157077052
Atomization free energy at 298.15 K (kcal/mol): -1698.3706787521