Molecule SMILES: N=C1OC2(CC12)C1CN1
Rotational constants A, B, C (GHz): 3.40537, 1.28691, 1.08588
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1126.0353
Zero-point vibrational energy (Hartree): 0.136781
Internal energy at 0 K (Hartree): -417.94756
Internal energy at 298.15 K (Hartree): -417.939887
Enthalpy at 298.15 K (Hartree): -417.938943
Free energy at 298.15 K (Hartree): -417.980196
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1651.8816744871
Atomization energy at 298.15 K (kcal/mol): -1662.175959632
Atomization enthalpy at 298.15 K (kcal/mol): -1671.65887564
Atomization free energy at 298.15 K (kcal/mol): -1535.860907968