Molecule SMILES: C1NC2C3OC12C=C3
Rotational constants A, B, C (GHz): 4.12826, 2.32836, 2.16808
Dipole moment mu (Debye): 1.7561
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 690.0214
Zero-point vibrational energy (Hartree): 0.119611
Internal energy at 0 K (Hartree): -362.493535
Internal energy at 298.15 K (Hartree): -362.487781
Enthalpy at 298.15 K (Hartree): -362.486836
Free energy at 298.15 K (Hartree): -362.522866
Heat capacity at 298.15 K (cal/mol K): 24.388
Atomization energy at 0 K (kcal/mol): -1419.771742968
Atomization energy at 298.15 K (kcal/mol): -1429.493112396
Atomization enthalpy at 298.15 K (kcal/mol): -1437.790036394
Atomization free energy at 298.15 K (kcal/mol): -1317.797765414