Molecule SMILES: CC1C2NC2(C)CC1O
Rotational constants A, B, C (GHz): 2.74731, 1.41098, 1.19117
Dipole moment mu (Debye): 3.3169
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1161.1661
Zero-point vibrational energy (Hartree): 0.195258
Internal energy at 0 K (Hartree): -404.352251
Internal energy at 298.15 K (Hartree): -404.343433
Enthalpy at 298.15 K (Hartree): -404.342489
Free energy at 298.15 K (Hartree): -404.384976
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2053.7478507221
Atomization energy at 298.15 K (kcal/mol): -2067.7670292911
Atomization enthalpy at 298.15 K (kcal/mol): -2080.214925324
Atomization free energy at 298.15 K (kcal/mol): -1904.663634993