Molecule SMILES: COC1C2NC(=O)C12N
Rotational constants A, B, C (GHz): 2.12805, 1.51853, 1.37885
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1058.4483
Zero-point vibrational energy (Hartree): 0.135586
Internal energy at 0 K (Hartree): -455.112857
Internal energy at 298.15 K (Hartree): -455.104031
Enthalpy at 298.15 K (Hartree): -455.103087
Free energy at 298.15 K (Hartree): -455.146463
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1618.9311768971
Atomization energy at 298.15 K (kcal/mol): -1628.501316656
Atomization enthalpy at 298.15 K (kcal/mol): -1637.984232664
Atomization free energy at 298.15 K (kcal/mol): -1503.263070436