Molecule SMILES: C1NC11C2OC1C=C2
Rotational constants A, B, C (GHz): 4.17875, 2.11932, 1.91876
Dipole moment mu (Debye): 1.5548
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 740.4148
Zero-point vibrational energy (Hartree): 0.120056
Internal energy at 0 K (Hartree): -362.571061
Internal energy at 298.15 K (Hartree): -362.565094
Enthalpy at 298.15 K (Hartree): -362.56415
Free energy at 298.15 K (Hartree): -362.600807
Heat capacity at 298.15 K (cal/mol K): 24.451
Atomization energy at 0 K (kcal/mol): -1468.420005702
Atomization energy at 298.15 K (kcal/mol): -1478.007715713
Atomization enthalpy at 298.15 K (kcal/mol): -1486.30526722
Atomization free energy at 298.15 K (kcal/mol): -1366.706444383