Molecule SMILES: N=C1NC2(COC12)C#N
Rotational constants A, B, C (GHz): 3.07408, 1.42446, 1.12961
Dipole moment mu (Debye): 2.9494
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1041.3575
Zero-point vibrational energy (Hartree): 0.101533
Internal energy at 0 K (Hartree): -432.831882
Internal energy at 298.15 K (Hartree): -432.824426
Enthalpy at 298.15 K (Hartree): -432.823481
Free energy at 298.15 K (Hartree): -432.86396
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1431.031136955
Atomization energy at 298.15 K (kcal/mol): -1438.795305812
Atomization enthalpy at 298.15 K (kcal/mol): -1446.498606296
Atomization free energy at 298.15 K (kcal/mol): -1334.408556153