Molecule SMILES: CC1(C)NC11COC1=N
Rotational constants A, B, C (GHz): 2.64898, 1.44361, 1.11946
Dipole moment mu (Debye): 1.6162
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1144.6692
Zero-point vibrational energy (Hartree): 0.158518
Internal energy at 0 K (Hartree): -419.190053
Internal energy at 298.15 K (Hartree): -419.181097
Enthalpy at 298.15 K (Hartree): -419.180153
Free energy at 298.15 K (Hartree): -419.223329
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1803.70559451
Atomization energy at 298.15 K (kcal/mol): -1814.9718910961
Atomization enthalpy at 298.15 K (kcal/mol): -1825.640799114
Atomization free energy at 298.15 K (kcal/mol): -1674.715471979