Molecule SMILES: CC1CC2NC2C1=NO
Rotational constants A, B, C (GHz): 2.68135, 1.43825, 1.14786
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1120.941
Zero-point vibrational energy (Hartree): 0.160349
Internal energy at 0 K (Hartree): -419.157078
Internal energy at 298.15 K (Hartree): -419.148748
Enthalpy at 298.15 K (Hartree): -419.147803
Free energy at 298.15 K (Hartree): -419.189703
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1783.0134852351
Atomization energy at 298.15 K (kcal/mol): -1794.6726024551
Atomization enthalpy at 298.15 K (kcal/mol): -1805.3408829641
Atomization free energy at 298.15 K (kcal/mol): -1653.6148543451