Molecule SMILES: CC1C2N(C)C1C2=NO
Rotational constants A, B, C (GHz): 2.74781, 1.28583, 1.03225
Dipole moment mu (Debye): 0.2948
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1220.8163
Zero-point vibrational energy (Hartree): 0.157472
Internal energy at 0 K (Hartree): -419.079505
Internal energy at 298.15 K (Hartree): -419.070518
Enthalpy at 298.15 K (Hartree): -419.069573
Free energy at 298.15 K (Hartree): -419.112798
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1734.335729578
Atomization energy at 298.15 K (kcal/mol): -1745.5825733851
Atomization enthalpy at 298.15 K (kcal/mol): -1756.250853894
Atomization free energy at 298.15 K (kcal/mol): -1605.3562747001