Molecule SMILES: CCC1=CCC2NC12C
Rotational constants A, B, C (GHz): 2.52271, 1.42187, 1.07065
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1233.3941
Zero-point vibrational energy (Hartree): 0.194611
Internal energy at 0 K (Hartree): -367.20917
Internal energy at 298.15 K (Hartree): -367.200073
Enthalpy at 298.15 K (Hartree): -367.199129
Free energy at 298.15 K (Hartree): -367.242753
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -2100.639088256
Atomization energy at 298.15 K (kcal/mol): -2114.4838193231
Atomization enthalpy at 298.15 K (kcal/mol): -2126.931715356
Atomization free energy at 298.15 K (kcal/mol): -1952.3492989211