Molecule SMILES: O=C1C2NC2C11CN1
Rotational constants A, B, C (GHz): 3.20593, 2.34016, 1.60911
Dipole moment mu (Debye): 2.5034
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 787.183
Zero-point vibrational energy (Hartree): 0.107891
Internal energy at 0 K (Hartree): -378.651282
Internal energy at 298.15 K (Hartree): -378.644697
Enthalpy at 298.15 K (Hartree): -378.643753
Free energy at 298.15 K (Hartree): -378.68201
Heat capacity at 298.15 K (cal/mol K): 24.983
Atomization energy at 0 K (kcal/mol): -1370.155233847
Atomization energy at 298.15 K (kcal/mol): -1378.4659630431
Atomization enthalpy at 298.15 K (kcal/mol): -1386.170518545
Atomization free energy at 298.15 K (kcal/mol): -1275.435260333