Molecule SMILES: NC12CN=C3OC1C23O
Rotational constants A, B, C (GHz): 2.67074, 1.89318, 1.2584
Dipole moment mu (Debye): 6.6813
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1175
Electronic spatial extent r2 (Bohr^2): 954.2548
Zero-point vibrational energy (Hartree): 0.11007
Internal energy at 0 K (Hartree): -453.82323
Internal energy at 298.15 K (Hartree): -453.815317
Enthalpy at 298.15 K (Hartree): -453.814372
Free energy at 298.15 K (Hartree): -453.85508
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1437.530247668
Atomization energy at 298.15 K (kcal/mol): -1445.896197656
Atomization enthalpy at 298.15 K (kcal/mol): -1454.192494145
Atomization free energy at 298.15 K (kcal/mol): -1334.131197175