Molecule SMILES: N=C1NC23CCC2OC13
Rotational constants A, B, C (GHz): 3.89641, 1.46241, 1.21079
Dipole moment mu (Debye): 4.1272
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1023.4648
Zero-point vibrational energy (Hartree): 0.137595
Internal energy at 0 K (Hartree): -417.951211
Internal energy at 298.15 K (Hartree): -417.944171
Enthalpy at 298.15 K (Hartree): -417.943227
Free energy at 298.15 K (Hartree): -417.982523
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1654.172709846
Atomization energy at 298.15 K (kcal/mol): -1664.864208188
Atomization enthalpy at 298.15 K (kcal/mol): -1674.347124196
Atomization free energy at 298.15 K (kcal/mol): -1537.321121411