Molecule SMILES: CC12N=C(N)OC1C2N
Rotational constants A, B, C (GHz): 2.5458, 1.58517, 1.30466
Dipole moment mu (Debye): 2.5333
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1049.9608
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -435.267689
Internal energy at 298.15 K (Hartree): -435.258946
Enthalpy at 298.15 K (Hartree): -435.258002
Free energy at 298.15 K (Hartree): -435.300654
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1703.81871189
Atomization energy at 298.15 K (kcal/mol): -1714.32948764
Atomization enthalpy at 298.15 K (kcal/mol): -1724.405399653
Atomization free energy at 298.15 K (kcal/mol): -1581.010808027