Molecule SMILES: OC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 5.38472, 1.61091, 1.46145
Dipole moment mu (Debye): 1.4718
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 851.3391
Zero-point vibrational energy (Hartree): 0.119567
Internal energy at 0 K (Hartree): -399.689693
Internal energy at 298.15 K (Hartree): -399.683307
Enthalpy at 298.15 K (Hartree): -399.682362
Free energy at 298.15 K (Hartree): -399.719977
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1406.186800627
Atomization energy at 298.15 K (kcal/mol): -1415.510956858
Atomization enthalpy at 298.15 K (kcal/mol): -1423.807880856
Atomization free energy at 298.15 K (kcal/mol): -1304.554815478