Molecule SMILES: CC1=C(C#N)C2NC2C1
Rotational constants A, B, C (GHz): 2.51147, 1.55319, 1.03798
Dipole moment mu (Debye): 4.9718
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1138.5314
Zero-point vibrational energy (Hartree): 0.137182
Internal energy at 0 K (Hartree): -380.882304
Internal energy at 298.15 K (Hartree): -380.874288
Enthalpy at 298.15 K (Hartree): -380.873344
Free energy at 298.15 K (Hartree): -380.914859
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1747.608799946
Atomization energy at 298.15 K (kcal/mol): -1757.688477013
Atomization enthalpy at 298.15 K (kcal/mol): -1767.171393021
Atomization free energy at 298.15 K (kcal/mol): -1631.79322887