Molecule SMILES: ON=C1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.42846, 1.59082, 1.08618
Dipole moment mu (Debye): 1.1675
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1095.694
Zero-point vibrational energy (Hartree): 0.124439
Internal energy at 0 K (Hartree): -433.932674
Internal energy at 298.15 K (Hartree): -433.924821
Enthalpy at 298.15 K (Hartree): -433.923877
Free energy at 298.15 K (Hartree): -433.965047
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1493.936404169
Atomization energy at 298.15 K (kcal/mol): -1503.2285574411
Atomization enthalpy at 298.15 K (kcal/mol): -1512.118477444
Atomization free energy at 298.15 K (kcal/mol): -1384.12797675