Molecule SMILES: CC1(C)C2N=COC12C
Rotational constants A, B, C (GHz): 2.34368, 1.76925, 1.37517
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1044.4831
Zero-point vibrational energy (Hartree): 0.169849
Internal energy at 0 K (Hartree): -403.158267
Internal energy at 298.15 K (Hartree): -403.1492
Enthalpy at 298.15 K (Hartree): -403.148256
Free energy at 298.15 K (Hartree): -403.191452
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1932.3637647801
Atomization energy at 298.15 K (kcal/mol): -1944.4495881201
Atomization enthalpy at 298.15 K (kcal/mol): -1955.711492143
Atomization free energy at 298.15 K (kcal/mol): -1796.9391649631