Molecule SMILES: CC1NC(=O)C1OC=N
Rotational constants A, B, C (GHz): 2.42316, 1.30939, 0.92795
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1250.949
Zero-point vibrational energy (Hartree): 0.134994
Internal energy at 0 K (Hartree): -455.159179
Internal energy at 298.15 K (Hartree): -455.149958
Enthalpy at 298.15 K (Hartree): -455.149014
Free energy at 298.15 K (Hartree): -455.194073
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1647.998648795
Atomization energy at 298.15 K (kcal/mol): -1657.320922499
Atomization enthalpy at 298.15 K (kcal/mol): -1666.8038385071
Atomization free energy at 298.15 K (kcal/mol): -1533.138773926