Molecule SMILES: CC1C(C2CN2)N1C=O
Rotational constants A, B, C (GHz): 2.82174, 1.1032, 0.93323
Dipole moment mu (Debye): 3.2233
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1305.6297
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -419.170751
Internal energy at 298.15 K (Hartree): -419.161558
Enthalpy at 298.15 K (Hartree): -419.160614
Free energy at 298.15 K (Hartree): -419.205291
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1791.593415792
Atomization energy at 298.15 K (kcal/mol): -1802.7109927451
Atomization enthalpy at 298.15 K (kcal/mol): -1813.3799007631
Atomization free energy at 298.15 K (kcal/mol): -1663.3964646371