Molecule SMILES: CC1(C)C2NC2CC1O
Rotational constants A, B, C (GHz): 2.1603, 1.68592, 1.29673
Dipole moment mu (Debye): 2.4887
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1103.9665
Zero-point vibrational energy (Hartree): 0.194376
Internal energy at 0 K (Hartree): -404.333779
Internal energy at 298.15 K (Hartree): -404.324652
Enthalpy at 298.15 K (Hartree): -404.323708
Free energy at 298.15 K (Hartree): -404.36691
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -2042.156504474
Atomization energy at 298.15 K (kcal/mol): -2055.9817827621
Atomization enthalpy at 298.15 K (kcal/mol): -2068.429678795
Atomization free energy at 298.15 K (kcal/mol): -1893.3270573991