Molecule SMILES: CC1=NC2CCC2(C)O1
Rotational constants A, B, C (GHz): 2.75036, 1.52208, 1.23528
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1111.4235
Zero-point vibrational energy (Hartree): 0.170922
Internal energy at 0 K (Hartree): -403.178191
Internal energy at 298.15 K (Hartree): -403.169612
Enthalpy at 298.15 K (Hartree): -403.168668
Free energy at 298.15 K (Hartree): -403.211286
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1944.8662540961
Atomization energy at 298.15 K (kcal/mol): -1957.258301828
Atomization enthalpy at 298.15 K (kcal/mol): -1968.520205851
Atomization free energy at 298.15 K (kcal/mol): -1809.385178469