Molecule SMILES: N=C1CN=CN1C1CC1
Rotational constants A, B, C (GHz): 3.06985, 1.34374, 1.01681
Dipole moment mu (Debye): 1.1421
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1181.5067
Zero-point vibrational energy (Hartree): 0.149509
Internal energy at 0 K (Hartree): -398.133716
Internal energy at 298.15 K (Hartree): -398.125704
Enthalpy at 298.15 K (Hartree): -398.12476
Free energy at 298.15 K (Hartree): -398.167408
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1756.425301396
Atomization energy at 298.15 K (kcal/mol): -1767.395413734
Atomization enthalpy at 298.15 K (kcal/mol): -1777.471325747
Atomization free energy at 298.15 K (kcal/mol): -1634.329620248