Molecule SMILES: CC12CC1OC(=N)CC2
Rotational constants A, B, C (GHz): 3.30052, 1.30143, 1.12139
Dipole moment mu (Debye): 3.244
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1158.1485
Zero-point vibrational energy (Hartree): 0.172306
Internal energy at 0 K (Hartree): -403.160753
Internal energy at 298.15 K (Hartree): -403.152552
Enthalpy at 298.15 K (Hartree): -403.151608
Free energy at 298.15 K (Hartree): -403.193286
Heat capacity at 298.15 K (cal/mol K): 32.532
Atomization energy at 0 K (kcal/mol): -1933.9237521541
Atomization energy at 298.15 K (kcal/mol): -1946.552998288
Atomization enthalpy at 298.15 K (kcal/mol): -1957.814902311
Atomization free energy at 298.15 K (kcal/mol): -1798.090016469